For BMRB entry 25818: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 115.716 -0.644 RESID 2 (S): HA 4.322 4.322 4.233 0.089 RESID 2 (S): C 175.102 175.102 176.270 -1.168 RESID 2 (S): CA 58.862 58.862 61.092 -2.230 RESID 2 (S): CB 63.783 63.783 62.929 0.854 RESID 2 (S): H 8.287 8.287 8.485 -0.198 RESID 3 (K): N 122.944 122.944 120.760 2.184 RESID 3 (K): HA 4.223 4.223 4.343 -0.120 RESID 3 (K): C 177.259 177.259 179.078 -1.819 RESID 3 (K): CA 57.484 57.484 59.485 -2.001 RESID 3 (K): CB 32.230 32.230 31.968 0.262 RESID 3 (K): H 8.418 8.418 8.449 -0.031 RESID 4 (E): N 119.651 119.651 119.602 0.049 RESID 4 (E): HA 4.086 4.086 4.083 0.003 RESID 4 (E): C 177.164 177.164 178.973 -1.809 RESID 4 (E): CA 58.874 58.874 59.440 -0.566 RESID 4 (E): CB 29.407 29.407 29.274 0.133 RESID 4 (E): H 8.583 8.583 8.338 0.245 RESID 5 (L): N 119.754 119.754 119.323 0.431 RESID 5 (L): HA 4.169 4.169 3.936 0.233 RESID 5 (L): C 178.517 178.517 179.014 -0.497 RESID 5 (L): CA 56.636 56.636 58.060 -1.424 RESID 5 (L): CB 41.930 41.930 41.907 0.023 RESID 5 (L): H 8.069 8.069 7.770 0.299 RESID 6 (E): N 121.615 121.615 120.043 1.572 RESID 6 (E): HA 4.088 4.088 3.941 0.147 RESID 6 (E): C 177.306 177.306 179.336 -2.030 RESID 6 (E): CA 59.008 59.008 59.790 -0.782 RESID 6 (E): H 8.367 8.367 8.091 0.276 RESID 7 (L): N 119.398 119.398 120.827 -1.429 RESID 7 (L): CA 57.826 57.826 58.462 -0.636 RESID 7 (L): H 8.215 8.215 8.285 -0.070 RESID 8 (I): N 120.843 120.843 118.860 1.983 RESID 8 (I): CA 65.302 65.302 65.889 -0.587 RESID 8 (I): H 8.518 8.518 7.883 0.635 RESID 9 (T): N 115.829 115.829 116.891 -1.062 RESID 9 (T): CA 67.586 67.586 67.001 0.585 RESID 9 (T): H 7.782 7.782 8.098 -0.316 RESID 10 (L): N 119.886 119.886 122.356 -2.470 RESID 10 (L): HA 3.954 3.954 3.978 -0.024 RESID 10 (L): C 177.875 177.875 178.777 -0.902 RESID 10 (L): CA 58.484 58.484 58.839 -0.355 RESID 10 (L): CB 41.962 41.962 41.647 0.315 RESID 10 (L): H 8.086 8.086 8.447 -0.361 RESID 11 (T): N 114.351 114.351 116.106 -1.755 RESID 11 (T): HA 4.220 4.220 4.027 0.193 RESID 11 (T): CA 67.939 67.939 67.226 0.713 RESID 11 (T): H 8.033 8.033 8.276 -0.243 RESID 12 (V): N 120.398 120.398 120.657 -0.259 RESID 12 (V): HA 3.568 3.568 3.651 -0.083 RESID 12 (V): C 177.733 177.733 178.046 -0.313 RESID 12 (V): CA 67.141 67.141 66.582 0.559 RESID 12 (V): H 8.263 8.263 7.979 0.284 RESID 13 (G): N 106.524 106.524 108.262 -1.738 RESID 13 (G): C 174.414 174.414 175.798 -1.384 RESID 13 (G): CA 47.836 47.836 47.054 0.782 RESID 13 (G): H 8.563 8.563 8.222 0.341 RESID 14 (F): N 120.589 120.589 123.148 -2.559 RESID 14 (F): HA 4.210 4.210 4.416 -0.206 RESID 14 (F): C 177.591 177.591 177.253 0.338 RESID 14 (F): CA 61.702 61.702 59.636 2.066 RESID 14 (F): CB 38.916 38.916 39.309 -0.393 RESID 14 (F): H 8.678 8.678 8.598 0.080 RESID 15 (G): N 106.691 106.691 107.943 -1.252 RESID 15 (G): C 174.533 174.533 175.796 -1.263 RESID 15 (G): CA 47.707 47.707 47.156 0.551 RESID 15 (G): H 8.582 8.582 8.490 0.092 RESID 16 (I): N 120.894 120.894 122.625 -1.731 RESID 16 (I): HA 3.640 3.640 3.776 -0.136 RESID 16 (I): C 178.658 178.658 177.477 1.181 RESID 16 (I): CA 65.430 65.430 64.571 0.859 RESID 16 (I): CB 37.188 37.188 38.121 -0.933 RESID 16 (I): H 8.599 8.599 7.623 0.976 RESID 17 (L): N 123.149 123.149 121.556 1.593 RESID 17 (L): HA 3.960 3.960 4.101 -0.141 RESID 17 (L): C 178.207 178.207 179.079 -0.872 RESID 17 (L): CA 58.861 58.861 58.405 0.456 RESID 17 (L): CB 41.613 41.613 41.737 -0.124 RESID 17 (L): H 8.206 8.206 7.635 0.571 RESID 18 (I): N 117.975 117.975 119.489 -1.514 RESID 18 (I): HA 3.562 3.562 3.423 0.139 RESID 18 (I): C 177.738 177.738 177.837 -0.099 RESID 18 (I): CA 64.569 64.569 65.314 -0.745 RESID 18 (I): CB 36.512 36.512 37.591 -1.079 RESID 18 (I): H 8.455 8.455 7.434 1.021 RESID 19 (F): N 119.303 119.303 120.196 -0.893 RESID 19 (F): HA 4.069 4.069 4.025 0.044 RESID 19 (F): C 177.069 177.069 177.001 0.068 RESID 19 (F): CA 61.951 61.951 61.760 0.191 RESID 19 (F): CB 39.118 39.118 39.095 0.023 RESID 19 (F): H 8.609 8.609 7.828 0.781 RESID 20 (S): N 114.834 114.834 116.466 -1.632 RESID 20 (S): HA 4.010 4.010 4.008 0.002 RESID 20 (S): C 176.951 176.951 176.363 0.588 RESID 20 (S): CA 63.441 63.441 61.634 1.807 RESID 20 (S): H 8.571 8.571 8.132 0.439 RESID 21 (L): N 124.956 124.956 123.633 1.323 RESID 21 (L): HA 4.052 4.052 3.984 0.068 RESID 21 (L): C 178.041 178.041 178.406 -0.365 RESID 21 (L): CA 58.331 58.331 58.303 0.028 RESID 21 (L): CB 41.771 41.771 42.019 -0.248 RESID 21 (L): H 8.193 8.193 8.306 -0.113 RESID 22 (I): N 119.365 119.365 118.480 0.885 RESID 22 (I): HA 3.602 3.602 3.650 -0.048 RESID 22 (I): C 178.539 178.539 177.804 0.735 RESID 22 (I): CA 65.963 65.963 65.354 0.609 RESID 22 (I): CB 37.864 37.864 37.614 0.250 RESID 22 (I): H 8.131 8.131 7.681 0.450 RESID 23 (V): N 119.397 119.397 120.861 -1.464 RESID 23 (V): HA 3.342 3.342 3.565 -0.223 RESID 23 (V): C 177.330 177.330 178.107 -0.777 RESID 23 (V): CA 67.683 67.683 66.545 1.138 RESID 23 (V): CB 31.371 31.371 30.972 0.399 RESID 23 (V): H 8.440 8.440 7.460 0.980 RESID 24 (T): N 114.854 114.854 117.104 -2.250 RESID 24 (T): HA 4.172 4.172 3.965 0.207 RESID 24 (T): C 176.382 176.382 176.240 0.142 RESID 24 (T): CA 68.010 68.010 66.841 1.169 RESID 24 (T): H 7.969 7.969 8.672 -0.703 RESID 25 (Y): N 121.421 121.421 123.118 -1.697 RESID 25 (Y): HA 4.010 4.010 4.145 -0.135 RESID 25 (Y): C 177.425 177.425 177.083 0.342 RESID 25 (Y): CA 62.436 62.436 62.072 0.364 RESID 25 (Y): CB 38.766 38.766 38.218 0.548 RESID 25 (Y): H 8.364 8.364 7.989 0.375 RESID 26 (C): N 116.170 116.170 117.951 -1.781 RESID 26 (C): HA 3.939 3.939 3.837 0.102 RESID 26 (C): C 176.335 176.335 176.976 -0.641 RESID 26 (C): CA 64.243 64.243 64.770 -0.527 RESID 26 (C): CB 27.470 27.470 27.412 0.058 RESID 26 (C): H 8.323 8.323 7.898 0.425 RESID 27 (I): N 116.693 116.693 120.793 -4.100 RESID 27 (I): HA 3.796 3.796 3.497 0.299 RESID 27 (I): C 176.737 176.737 177.627 -0.890 RESID 27 (I): CA 64.107 64.107 65.421 -1.313 RESID 27 (I): CB 37.875 37.875 37.633 0.242 RESID 27 (I): H 8.259 8.259 7.720 0.539 RESID 28 (N): N 117.531 117.531 118.375 -0.844 RESID 28 (N): HA 4.429 4.429 4.288 0.141 RESID 28 (N): C 175.766 175.766 177.651 -1.885 RESID 28 (N): CA 55.852 55.852 56.354 -0.502 RESID 28 (N): CB 39.764 39.764 37.664 2.100 RESID 28 (N): H 7.853 7.853 8.199 -0.346 RESID 29 (A): N 120.505 120.505 122.676 -2.171 RESID 29 (A): HA 4.118 4.118 4.009 0.109 RESID 29 (A): C 177.638 177.638 179.206 -1.568 RESID 29 (A): CA 53.303 53.303 54.601 -1.298 RESID 29 (A): CB 18.985 18.985 18.447 0.538 RESID 29 (A): H 8.050 8.050 7.531 0.519 RESID 30 (K): N 116.476 116.476 118.100 -1.624 RESID 30 (K): HA 4.327 4.327 3.997 0.330 RESID 30 (K): C 176.192 176.192 177.872 -1.680 RESID 30 (K): CA 55.493 55.493 59.063 -3.570 RESID 30 (K): CB 31.831 31.831 32.356 -0.525 RESID 30 (K): H 7.771 7.771 7.692 0.079 RESID 31 (A): N 122.457 122.457 120.585 1.872 RESID 31 (A): HA 4.129 4.129 4.500 -0.371 RESID 31 (A): C 177.401 177.401 178.690 -1.289 RESID 31 (A): CA 53.738 53.738 54.246 -0.508 RESID 31 (A): CB 19.262 19.262 19.385 -0.123 RESID 31 (A): H 7.924 7.924 7.670 0.254 RESID 32 (D): N 116.883 116.883 119.964 -3.081 RESID 32 (D): HA 4.425 4.425 4.532 -0.107 RESID 32 (D): C 176.690 176.690 178.248 -1.558 RESID 32 (D): CA 55.303 55.303 57.380 -2.077 RESID 32 (D): CB 40.220 40.220 40.629 -0.409 RESID 32 (D): H 8.401 8.401 7.811 0.590 RESID 33 (V): N 116.175 116.175 118.161 -1.986 RESID 33 (V): HA 4.082 4.082 3.821 0.261 RESID 33 (V): C 175.552 175.552 176.943 -1.391 RESID 33 (V): CA 62.761 62.761 64.803 -2.042 RESID 33 (V): CB 32.406 32.406 31.679 0.727 RESID 33 (V): H 7.665 7.665 7.728 -0.063 RESID 34 (L): N 120.012 120.012 118.940 1.072 RESID 34 (L): HA 4.140 4.140 4.382 -0.242 RESID 34 (L): C 176.382 176.382 177.955 -1.573 RESID 34 (L): CA 55.664 55.664 56.588 -0.924 RESID 34 (L): CB 42.486 42.486 43.299 -0.813 RESID 34 (L): H 7.795 7.795 7.357 0.438 RESID 35 (F): N 116.572 116.572 117.110 -0.538 RESID 35 (F): HA 4.595 4.595 4.366 0.229 RESID 35 (F): C 174.960 174.960 177.171 -2.211 RESID 35 (F): CA 57.734 57.734 58.932 -1.198 RESID 35 (F): CB 39.289 39.289 38.016 1.273 RESID 35 (F): H 7.793 7.793 7.936 -0.143 RESID 36 (I): N 119.136 119.136 119.273 -0.137 RESID 36 (I): HA 4.108 4.108 3.856 0.252 RESID 36 (I): C 174.975 174.975 176.760 -1.785 RESID 36 (I): CA 60.863 60.863 63.509 -2.646 RESID 36 (I): CB 39.010 39.010 38.167 0.843 RESID 36 (I): H 7.686 7.686 7.544 0.142 RESID 37 (A): N 127.555 127.555 121.781 5.774 RESID 37 (A): HA 4.513 4.513 4.631 -0.118 RESID 37 (A): CA 50.437 50.437 50.209 0.228 RESID 37 (A): CB 18.317 18.317 18.802 -0.485 RESID 37 (A): H 8.169 8.169 7.994 0.175 RESID 38 (P): HA 4.385 4.385 4.340 0.045 RESID 38 (P): C 176.643 176.643 175.954 0.689 RESID 38 (P): CA 62.998 62.998 63.333 -0.335 RESID 38 (P): CB 31.849 31.849 32.411 -0.562 RESID 39 (R): N 121.037 121.037 121.525 -0.488 RESID 39 (R): HA 4.277 4.277 4.316 -0.039 RESID 39 (R): C 176.026 176.026 175.989 0.037 RESID 39 (R): CA 55.808 55.808 55.951 -0.143 RESID 39 (R): CB 31.178 31.178 30.873 0.305 RESID 39 (R): H 8.311 8.311 8.407 -0.096 RESID 40 (E): N 122.834 122.834 121.462 1.372 RESID 40 (E): HA 4.284 4.284 4.806 -0.522 RESID 40 (E): CA 54.336 54.336 52.774 1.562 RESID 40 (E): CB 29.606 29.606 29.368 0.238 RESID 40 (E): H 8.346 8.346 8.380 -0.034 RESID 41 (P): HA 4.332 4.332 4.092 0.240 RESID 41 (P): C 177.496 177.496 177.721 -0.225 RESID 41 (P): CA 63.793 63.793 64.494 -0.701 RESID 41 (P): CB 31.794 31.794 31.754 0.040 RESID 42 (G): N 108.890 108.890 110.472 -1.582 RESID 42 (G): C 173.808 173.808 174.275 -0.467 RESID 42 (G): CA 45.233 45.233 44.608 0.626 RESID 42 (G): H 8.412 8.412 8.471 -0.059 RESID 43 (A): N 123.534 123.534 124.485 -0.951 RESID 43 (A): HA 4.297 4.297 4.108 0.189 RESID 43 (A): C 177.567 177.567 177.838 -0.271 RESID 43 (A): CA 52.486 52.486 52.856 -0.370 RESID 43 (A): CB 19.425 19.425 19.532 -0.107 RESID 43 (A): H 7.929 7.929 7.592 0.337 RESID 44 (V): N 118.351 118.351 121.714 -3.363 RESID 44 (V): HA 4.118 4.118 4.048 0.070 RESID 44 (V): C 175.647 175.647 176.243 -0.596 RESID 44 (V): CA 62.060 62.060 62.225 -0.165 RESID 44 (V): CB 32.901 32.901 32.306 0.595 RESID 44 (V): H 7.985 7.985 8.255 -0.270 RESID 45 (S): N 119.089 119.089 121.042 -1.953 RESID 45 (S): HA 4.394 4.394 4.515 -0.121 RESID 45 (S): C 172.840 172.840 174.741 -1.901 RESID 45 (S): CA 57.993 57.993 58.462 -0.468 RESID 45 (S): CB 64.261 64.261 63.825 0.436 RESID 45 (S): H 8.081 8.081 8.376 -0.295 N HA C CA CB H RESID 3 (K): 2.184 -0.120 -1.819 -2.001 0.262 -0.031 RESID 4 (E): 0.049 0.003 -1.809 -0.566 0.133 0.245 RESID 5 (L): 0.431 0.233 -0.497 -1.424 0.023 0.299 RESID 6 (E): 1.572 0.147 -2.030 -0.782 ----- 0.276 RESID 7 (L): -1.429 ----- ----- -0.636 ----- -0.070 RESID 8 (I): 1.983 ----- ----- -0.587 ----- 0.635 RESID 9 (T): -1.062 ----- ----- 0.585 ----- -0.316 RESID 10 (L): -2.470 -0.024 -0.902 -0.355 0.315 -0.361 RESID 11 (T): -1.755 0.193 ----- 0.713 ----- -0.243 RESID 12 (V): -0.259 -0.083 -0.313 0.559 ----- 0.284 RESID 13 (G): -1.738 ----- -1.384 0.782 ----- 0.341 RESID 14 (F): -2.559 -0.206 0.338 2.066 -0.393 0.080 RESID 15 (G): -1.252 ----- -1.263 0.551 ----- 0.092 RESID 16 (I): -1.731 -0.136 1.181 0.859 -0.933 0.976 RESID 17 (L): 1.593 -0.141 -0.872 0.456 -0.124 0.571 RESID 18 (I): -1.514 0.139 -0.099 -0.745 -1.079 1.021 RESID 19 (F): -0.893 0.044 0.068 0.191 0.023 0.781 RESID 20 (S): -1.632 0.002 0.588 1.807 ----- 0.439 RESID 21 (L): 1.323 0.068 -0.365 0.028 -0.248 -0.113 RESID 22 (I): 0.885 -0.048 0.735 0.609 0.250 0.450 RESID 23 (V): -1.464 -0.223 -0.777 1.138 0.399 0.980 RESID 24 (T): -2.250 0.207 0.142 1.169 ----- -0.703 RESID 25 (Y): -1.697 -0.135 0.342 0.364 0.548 0.375 RESID 26 (C): -1.781 0.102 -0.641 -0.527 0.058 0.425 RESID 27 (I): -4.100 0.299 -0.890 -1.313 0.242 0.539 RESID 28 (N): -0.844 0.141 -1.885 -0.502 2.100 -0.346 RESID 29 (A): -2.171 0.109 -1.568 -1.298 0.538 0.519 RESID 30 (K): -1.624 0.330 -1.680 -3.570 -0.525 0.079 RESID 31 (A): 1.872 -0.371 -1.289 -0.508 -0.123 0.254 RESID 32 (D): -3.081 -0.107 -1.558 -2.077 -0.409 0.590 RESID 33 (V): -1.986 0.261 -1.391 -2.042 0.727 -0.063 RESID 34 (L): 1.072 -0.242 -1.573 -0.924 -0.813 0.438 RESID 35 (F): -0.538 0.229 -2.211 -1.198 1.273 -0.143 RESID 36 (I): -0.137 0.252 -1.785 -2.646 0.843 0.142 RESID 37 (A): 5.774 -0.118 ----- 0.228 -0.485 0.175 RESID 38 (P): ----- 0.045 0.689 -0.335 -0.562 ----- RESID 39 (R): -0.488 -0.039 0.037 -0.143 0.305 -0.096 RESID 40 (E): 1.372 -0.522 ----- 1.562 0.238 -0.034 RESID 41 (P): ----- 0.240 -0.225 -0.701 0.040 ----- RESID 42 (G): -1.582 ----- -0.467 0.626 ----- -0.059 RESID 43 (A): -0.951 0.189 -0.271 -0.370 -0.107 0.337 RESID 44 (V): -3.363 0.070 -0.596 -0.165 0.595 -0.270 RESID 45 (S): -1.953 -0.121 -1.901 -0.468 0.436 -0.295 DATA CS_STAT_INFO N RMS: 1.950 ppm Count: 42 Average Difference: 0.687 +/- 1.847 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 44 Average Difference: -0.021 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 38 Average Difference: 0.766 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 44 Average Difference: 0.314 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 0.644 ppm Count: 33 Average Difference: -0.133 +/- 0.640 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 42 Average Difference: -0.191 +/- 0.396 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 116.045 -0.973 RESID 2 (S): HA 4.322 4.322 4.075 0.247 RESID 2 (S): C 175.102 175.102 176.159 -1.057 RESID 2 (S): CA 58.862 58.862 61.887 -3.025 RESID 2 (S): CB 63.783 63.783 62.397 1.386 RESID 2 (S): H 8.287 8.287 8.566 -0.279 RESID 3 (K): N 122.944 122.944 120.817 2.127 RESID 3 (K): HA 4.223 4.223 4.103 0.120 RESID 3 (K): C 177.259 177.259 178.733 -1.474 RESID 3 (K): CA 57.484 57.484 59.472 -1.988 RESID 3 (K): CB 32.230 32.230 31.919 0.311 RESID 3 (K): H 8.418 8.418 8.464 -0.046 RESID 4 (E): N 119.651 119.651 119.468 0.183 RESID 4 (E): HA 4.086 4.086 4.085 0.001 RESID 4 (E): C 177.164 177.164 179.072 -1.908 RESID 4 (E): CA 58.874 58.874 59.317 -0.443 RESID 4 (E): CB 29.407 29.407 29.176 0.231 RESID 4 (E): H 8.583 8.583 8.253 0.330 RESID 5 (L): N 119.754 119.754 120.315 -0.561 RESID 5 (L): HA 4.169 4.169 3.942 0.227 RESID 5 (L): C 178.517 178.517 179.453 -0.936 RESID 5 (L): CA 56.636 56.636 58.363 -1.727 RESID 5 (L): CB 41.930 41.930 41.843 0.087 RESID 5 (L): H 8.069 8.069 8.318 -0.249 RESID 6 (E): N 121.615 121.615 119.385 2.230 RESID 6 (E): HA 4.088 4.088 3.977 0.111 RESID 6 (E): C 177.306 177.306 179.247 -1.941 RESID 6 (E): CA 59.008 59.008 59.563 -0.555 RESID 6 (E): H 8.367 8.367 8.060 0.307 RESID 7 (L): N 119.398 119.398 121.442 -2.044 RESID 7 (L): CA 57.826 57.826 58.426 -0.600 RESID 7 (L): H 8.215 8.215 8.341 -0.126 RESID 8 (I): N 120.843 120.843 118.428 2.415 RESID 8 (I): CA 65.302 65.302 65.341 -0.039 RESID 8 (I): H 8.518 8.518 8.108 0.410 RESID 9 (T): N 115.829 115.829 117.130 -1.301 RESID 9 (T): CA 67.586 67.586 66.974 0.612 RESID 9 (T): H 7.782 7.782 8.085 -0.303 RESID 10 (L): N 119.886 119.886 121.800 -1.914 RESID 10 (L): HA 3.954 3.954 4.049 -0.095 RESID 10 (L): C 177.875 177.875 178.231 -0.356 RESID 10 (L): CA 58.484 58.484 58.502 -0.017 RESID 10 (L): CB 41.962 41.962 41.910 0.052 RESID 10 (L): H 8.086 8.086 8.443 -0.356 RESID 11 (T): N 114.351 114.351 116.253 -1.902 RESID 11 (T): HA 4.220 4.220 3.993 0.227 RESID 11 (T): CA 67.939 67.939 67.775 0.164 RESID 11 (T): H 8.033 8.033 7.634 0.399 RESID 12 (V): N 120.398 120.398 120.467 -0.069 RESID 12 (V): HA 3.568 3.568 3.712 -0.144 RESID 12 (V): C 177.733 177.733 178.294 -0.561 RESID 12 (V): CA 67.141 67.141 66.787 0.354 RESID 12 (V): H 8.263 8.263 7.965 0.298 RESID 13 (G): N 106.524 106.524 108.698 -2.174 RESID 13 (G): C 174.414 174.414 175.811 -1.397 RESID 13 (G): CA 47.836 47.836 47.141 0.695 RESID 13 (G): H 8.563 8.563 8.057 0.506 RESID 14 (F): N 120.589 120.589 123.052 -2.463 RESID 14 (F): HA 4.210 4.210 4.373 -0.163 RESID 14 (F): C 177.591 177.591 177.289 0.302 RESID 14 (F): CA 61.702 61.702 60.114 1.588 RESID 14 (F): CB 38.916 38.916 39.346 -0.430 RESID 14 (F): H 8.678 8.678 8.695 -0.017 RESID 15 (G): N 106.691 106.691 108.124 -1.433 RESID 15 (G): C 174.533 174.533 175.847 -1.314 RESID 15 (G): CA 47.707 47.707 47.240 0.467 RESID 15 (G): H 8.582 8.582 8.666 -0.084 RESID 16 (I): N 120.894 120.894 122.886 -1.992 RESID 16 (I): HA 3.640 3.640 3.823 -0.183 RESID 16 (I): C 178.658 178.658 177.246 1.412 RESID 16 (I): CA 65.430 65.430 64.472 0.958 RESID 16 (I): CB 37.188 37.188 38.195 -1.007 RESID 16 (I): H 8.599 8.599 7.784 0.815 RESID 17 (L): N 123.149 123.149 121.820 1.329 RESID 17 (L): HA 3.960 3.960 3.973 -0.013 RESID 17 (L): C 178.207 178.207 178.332 -0.125 RESID 17 (L): CA 58.861 58.861 58.564 0.297 RESID 17 (L): CB 41.613 41.613 42.013 -0.400 RESID 17 (L): H 8.206 8.206 7.679 0.527 RESID 18 (I): N 117.975 117.975 118.944 -0.969 RESID 18 (I): HA 3.562 3.562 3.474 0.088 RESID 18 (I): C 177.738 177.738 178.118 -0.380 RESID 18 (I): CA 64.569 64.569 64.811 -0.242 RESID 18 (I): CB 36.512 36.512 36.767 -0.255 RESID 18 (I): H 8.455 8.455 7.453 1.002 RESID 19 (F): N 119.303 119.303 120.321 -1.018 RESID 19 (F): HA 4.069 4.069 4.046 0.023 RESID 19 (F): C 177.069 177.069 177.657 -0.588 RESID 19 (F): CA 61.951 61.951 62.359 -0.408 RESID 19 (F): CB 39.118 39.118 38.883 0.235 RESID 19 (F): H 8.609 8.609 7.860 0.749 RESID 20 (S): N 114.834 114.834 116.475 -1.641 RESID 20 (S): HA 4.010 4.010 4.132 -0.122 RESID 20 (S): C 176.951 176.951 176.395 0.556 RESID 20 (S): CA 63.441 63.441 62.053 1.388 RESID 20 (S): H 8.571 8.571 8.467 0.104 RESID 21 (L): N 124.956 124.956 123.068 1.888 RESID 21 (L): HA 4.052 4.052 4.033 0.019 RESID 21 (L): C 178.041 178.041 178.216 -0.175 RESID 21 (L): CA 58.331 58.331 58.121 0.210 RESID 21 (L): CB 41.771 41.771 41.963 -0.192 RESID 21 (L): H 8.193 8.193 8.224 -0.031 RESID 22 (I): N 119.365 119.365 118.724 0.641 RESID 22 (I): HA 3.602 3.602 3.739 -0.137 RESID 22 (I): C 178.539 178.539 178.184 0.355 RESID 22 (I): CA 65.963 65.963 64.872 1.091 RESID 22 (I): CB 37.864 37.864 36.686 1.178 RESID 22 (I): H 8.131 8.131 7.614 0.517 RESID 23 (V): N 119.397 119.397 120.970 -1.573 RESID 23 (V): HA 3.342 3.342 3.677 -0.335 RESID 23 (V): C 177.330 177.330 178.567 -1.237 RESID 23 (V): CA 67.683 67.683 67.299 0.384 RESID 23 (V): CB 31.371 31.371 31.173 0.198 RESID 23 (V): H 8.440 8.440 7.787 0.653 RESID 24 (T): N 114.854 114.854 115.984 -1.130 RESID 24 (T): HA 4.172 4.172 4.031 0.141 RESID 24 (T): C 176.382 176.382 176.437 -0.055 RESID 24 (T): CA 68.010 68.010 67.304 0.706 RESID 24 (T): H 7.969 7.969 8.142 -0.173 RESID 25 (Y): N 121.421 121.421 123.534 -2.113 RESID 25 (Y): HA 4.010 4.010 4.185 -0.175 RESID 25 (Y): C 177.425 177.425 177.293 0.132 RESID 25 (Y): CA 62.436 62.436 62.124 0.312 RESID 25 (Y): CB 38.766 38.766 38.235 0.531 RESID 25 (Y): H 8.364 8.364 8.037 0.327 RESID 26 (C): N 116.170 116.170 117.934 -1.764 RESID 26 (C): HA 3.939 3.939 3.839 0.100 RESID 26 (C): C 176.335 176.335 177.214 -0.879 RESID 26 (C): CA 64.243 64.243 64.220 0.023 RESID 26 (C): CB 27.470 27.470 27.439 0.031 RESID 26 (C): H 8.323 8.323 8.364 -0.041 RESID 27 (I): N 116.693 116.693 121.052 -4.359 RESID 27 (I): HA 3.796 3.796 3.521 0.275 RESID 27 (I): C 176.737 176.737 177.512 -0.775 RESID 27 (I): CA 64.107 64.107 65.530 -1.423 RESID 27 (I): CB 37.875 37.875 37.846 0.029 RESID 27 (I): H 8.259 8.259 7.823 0.436 RESID 28 (N): N 117.531 117.531 118.370 -0.839 RESID 28 (N): HA 4.429 4.429 4.252 0.177 RESID 28 (N): C 175.766 175.766 177.612 -1.846 RESID 28 (N): CA 55.852 55.852 56.306 -0.454 RESID 28 (N): CB 39.764 39.764 37.497 2.267 RESID 28 (N): H 7.853 7.853 8.110 -0.257 RESID 29 (A): N 120.505 120.505 123.068 -2.563 RESID 29 (A): HA 4.118 4.118 4.050 0.068 RESID 29 (A): C 177.638 177.638 179.388 -1.750 RESID 29 (A): CA 53.303 53.303 54.883 -1.581 RESID 29 (A): CB 18.985 18.985 18.290 0.695 RESID 29 (A): H 8.050 8.050 7.627 0.423 RESID 30 (K): N 116.476 116.476 118.206 -1.730 RESID 30 (K): HA 4.327 4.327 4.001 0.326 RESID 30 (K): C 176.192 176.192 178.385 -2.193 RESID 30 (K): CA 55.493 55.493 58.658 -3.165 RESID 30 (K): CB 31.831 31.831 32.218 -0.386 RESID 30 (K): H 7.771 7.771 7.699 0.072 RESID 31 (A): N 122.457 122.457 122.023 0.434 RESID 31 (A): HA 4.129 4.129 4.341 -0.212 RESID 31 (A): C 177.401 177.401 179.632 -2.231 RESID 31 (A): CA 53.738 53.738 54.264 -0.526 RESID 31 (A): CB 19.262 19.262 19.161 0.101 RESID 31 (A): H 7.924 7.924 7.990 -0.066 RESID 32 (D): N 116.883 116.883 120.945 -4.062 RESID 32 (D): HA 4.425 4.425 4.469 -0.044 RESID 32 (D): C 176.690 176.690 178.344 -1.654 RESID 32 (D): CA 55.303 55.303 57.504 -2.201 RESID 32 (D): CB 40.220 40.220 40.720 -0.500 RESID 32 (D): H 8.401 8.401 8.204 0.197 RESID 33 (V): N 116.175 116.175 119.085 -2.910 RESID 33 (V): HA 4.082 4.082 3.707 0.375 RESID 33 (V): C 175.552 175.552 176.312 -0.760 RESID 33 (V): CA 62.761 62.761 65.215 -2.454 RESID 33 (V): CB 32.406 32.406 31.281 1.125 RESID 33 (V): H 7.665 7.665 7.909 -0.244 RESID 34 (L): N 120.012 120.012 118.875 1.137 RESID 34 (L): HA 4.140 4.140 4.273 -0.133 RESID 34 (L): C 176.382 176.382 177.935 -1.553 RESID 34 (L): CA 55.664 55.664 56.770 -1.106 RESID 34 (L): CB 42.486 42.486 42.545 -0.060 RESID 34 (L): H 7.795 7.795 7.276 0.519 RESID 35 (F): N 116.572 116.572 116.272 0.300 RESID 35 (F): HA 4.595 4.595 4.346 0.249 RESID 35 (F): C 174.960 174.960 176.058 -1.098 RESID 35 (F): CA 57.734 57.734 59.852 -2.118 RESID 35 (F): CB 39.289 39.289 39.014 0.275 RESID 35 (F): H 7.793 7.793 7.781 0.012 RESID 36 (I): N 119.136 119.136 119.356 -0.220 RESID 36 (I): HA 4.108 4.108 4.323 -0.215 RESID 36 (I): C 174.975 174.975 176.319 -1.344 RESID 36 (I): CA 60.863 60.863 60.876 -0.013 RESID 36 (I): CB 39.010 39.010 39.227 -0.217 RESID 36 (I): H 7.686 7.686 7.625 0.061 RESID 37 (A): N 127.555 127.555 123.893 3.662 RESID 37 (A): HA 4.513 4.513 4.671 -0.158 RESID 37 (A): CA 50.437 50.437 50.166 0.271 RESID 37 (A): CB 18.317 18.317 18.288 0.028 RESID 37 (A): H 8.169 8.169 8.026 0.143 RESID 38 (P): HA 4.385 4.385 4.468 -0.083 RESID 38 (P): C 176.643 176.643 176.210 0.433 RESID 38 (P): CA 62.998 62.998 62.318 0.680 RESID 38 (P): CB 31.849 31.849 32.389 -0.540 RESID 39 (R): N 121.037 121.037 119.597 1.440 RESID 39 (R): HA 4.277 4.277 4.242 0.035 RESID 39 (R): C 176.026 176.026 176.064 -0.038 RESID 39 (R): CA 55.808 55.808 56.663 -0.855 RESID 39 (R): CB 31.178 31.178 29.982 1.196 RESID 39 (R): H 8.311 8.311 8.434 -0.123 RESID 40 (E): N 122.834 122.834 123.797 -0.963 RESID 40 (E): HA 4.284 4.284 4.676 -0.392 RESID 40 (E): CA 54.336 54.336 53.671 0.665 RESID 40 (E): CB 29.606 29.606 29.887 -0.280 RESID 40 (E): H 8.346 8.346 8.326 0.020 RESID 41 (P): HA 4.332 4.332 4.468 -0.136 RESID 41 (P): C 177.496 177.496 177.514 -0.018 RESID 41 (P): CA 63.793 63.793 63.057 0.736 RESID 41 (P): CB 31.794 31.794 31.400 0.394 RESID 42 (G): N 108.890 108.890 108.879 0.011 RESID 42 (G): C 173.808 173.808 174.552 -0.744 RESID 42 (G): CA 45.233 45.233 45.747 -0.514 RESID 42 (G): H 8.412 8.412 7.618 0.794 RESID 43 (A): N 123.534 123.534 123.456 0.078 RESID 43 (A): HA 4.297 4.297 4.462 -0.165 RESID 43 (A): C 177.567 177.567 176.530 1.037 RESID 43 (A): CA 52.486 52.486 52.158 0.328 RESID 43 (A): CB 19.425 19.425 20.861 -1.437 RESID 43 (A): H 7.929 7.929 8.372 -0.443 RESID 44 (V): N 118.351 118.351 120.320 -1.969 RESID 44 (V): HA 4.118 4.118 4.334 -0.216 RESID 44 (V): C 175.647 175.647 174.813 0.834 RESID 44 (V): CA 62.060 62.060 62.128 -0.068 RESID 44 (V): CB 32.901 32.901 33.231 -0.330 RESID 44 (V): H 7.985 7.985 7.855 0.130 RESID 45 (S): N 119.089 119.089 121.472 -2.383 RESID 45 (S): HA 4.394 4.394 4.709 -0.315 RESID 45 (S): C 172.840 172.840 174.109 -1.269 RESID 45 (S): CA 57.993 57.993 57.670 0.323 RESID 45 (S): CB 64.261 64.261 64.128 0.133 RESID 45 (S): H 8.081 8.081 8.280 -0.199 N HA C CA CB H RESID 3 (K): 2.127 0.120 -1.474 -1.988 0.311 -0.046 RESID 4 (E): 0.183 0.001 -1.908 -0.443 0.231 0.330 RESID 5 (L): -0.561 0.227 -0.936 -1.727 0.087 -0.249 RESID 6 (E): 2.230 0.111 -1.941 -0.555 ----- 0.307 RESID 7 (L): -2.044 ----- ----- -0.600 ----- -0.126 RESID 8 (I): 2.415 ----- ----- -0.039 ----- 0.410 RESID 9 (T): -1.301 ----- ----- 0.612 ----- -0.303 RESID 10 (L): -1.914 -0.095 -0.356 -0.017 0.052 -0.356 RESID 11 (T): -1.902 0.227 ----- 0.164 ----- 0.399 RESID 12 (V): -0.069 -0.144 -0.561 0.354 ----- 0.298 RESID 13 (G): -2.174 ----- -1.397 0.695 ----- 0.506 RESID 14 (F): -2.463 -0.163 0.302 1.588 -0.430 -0.017 RESID 15 (G): -1.433 ----- -1.314 0.467 ----- -0.084 RESID 16 (I): -1.992 -0.183 1.412 0.958 -1.007 0.815 RESID 17 (L): 1.329 -0.013 -0.125 0.297 -0.400 0.527 RESID 18 (I): -0.969 0.088 -0.380 -0.242 -0.255 1.002 RESID 19 (F): -1.018 0.023 -0.588 -0.408 0.235 0.749 RESID 20 (S): -1.641 -0.122 0.556 1.388 ----- 0.104 RESID 21 (L): 1.888 0.019 -0.175 0.210 -0.192 -0.031 RESID 22 (I): 0.641 -0.137 0.355 1.091 1.178 0.517 RESID 23 (V): -1.573 -0.335 -1.237 0.384 0.198 0.653 RESID 24 (T): -1.130 0.141 -0.055 0.706 ----- -0.173 RESID 25 (Y): -2.113 -0.175 0.132 0.312 0.531 0.327 RESID 26 (C): -1.764 0.100 -0.879 0.023 0.031 -0.041 RESID 27 (I): -4.359 0.275 -0.775 -1.423 0.029 0.436 RESID 28 (N): -0.839 0.177 -1.846 -0.454 2.267 -0.257 RESID 29 (A): -2.563 0.068 -1.750 -1.581 0.695 0.423 RESID 30 (K): -1.730 0.326 -2.193 -3.165 -0.386 0.072 RESID 31 (A): 0.434 -0.212 -2.231 -0.526 0.101 -0.066 RESID 32 (D): -4.062 -0.044 -1.654 -2.201 -0.500 0.197 RESID 33 (V): -2.910 0.375 -0.760 -2.454 1.125 -0.244 RESID 34 (L): 1.137 -0.133 -1.553 -1.106 -0.060 0.519 RESID 35 (F): 0.300 0.249 -1.098 -2.118 0.275 0.012 RESID 36 (I): -0.220 -0.215 -1.344 -0.013 -0.217 0.061 RESID 37 (A): 3.662 -0.158 ----- 0.271 0.028 0.143 RESID 38 (P): ----- -0.083 0.433 0.680 -0.540 ----- RESID 39 (R): 1.440 0.035 -0.038 -0.855 1.196 -0.123 RESID 40 (E): -0.963 -0.392 ----- 0.665 -0.280 0.020 RESID 41 (P): ----- -0.136 -0.018 0.736 0.394 ----- RESID 42 (G): 0.011 ----- -0.744 -0.514 ----- 0.794 RESID 43 (A): 0.078 -0.165 1.037 0.328 -1.437 -0.443 RESID 44 (V): -1.969 -0.216 0.834 -0.068 -0.330 0.130 RESID 45 (S): -2.383 -0.315 -1.269 0.323 0.133 -0.199 DATA CS_STAT_INFO N RMS: 1.891 ppm Count: 42 Average Difference: 0.742 +/- 1.760 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 44 Average Difference: 0.011 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 38 Average Difference: 0.700 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 44 Average Difference: 0.302 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 0.715 ppm Count: 33 Average Difference: -0.135 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 42 Average Difference: -0.160 +/- 0.359 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 116.195 -1.123 RESID 2 (S): HA 4.322 4.322 4.221 0.101 RESID 2 (S): C 175.102 175.102 176.468 -1.366 RESID 2 (S): CA 58.862 58.862 61.324 -2.462 RESID 2 (S): CB 63.783 63.783 62.980 0.803 RESID 2 (S): H 8.287 8.287 8.601 -0.314 RESID 3 (K): N 122.944 122.944 122.016 0.928 RESID 3 (K): HA 4.223 4.223 4.041 0.182 RESID 3 (K): C 177.259 177.259 178.665 -1.406 RESID 3 (K): CA 57.484 57.484 59.530 -2.046 RESID 3 (K): CB 32.230 32.230 31.876 0.354 RESID 3 (K): H 8.418 8.418 8.577 -0.159 RESID 4 (E): N 119.651 119.651 118.250 1.401 RESID 4 (E): HA 4.086 4.086 4.052 0.034 RESID 4 (E): C 177.164 177.164 179.100 -1.936 RESID 4 (E): CA 58.874 58.874 59.419 -0.545 RESID 4 (E): CB 29.407 29.407 29.314 0.093 RESID 4 (E): H 8.583 8.583 8.457 0.126 RESID 5 (L): N 119.754 119.754 120.049 -0.295 RESID 5 (L): HA 4.169 4.169 3.977 0.193 RESID 5 (L): C 178.517 178.517 178.918 -0.401 RESID 5 (L): CA 56.636 56.636 58.136 -1.500 RESID 5 (L): CB 41.930 41.930 41.803 0.127 RESID 5 (L): H 8.069 8.069 7.863 0.206 RESID 6 (E): N 121.615 121.615 120.435 1.180 RESID 6 (E): HA 4.088 4.088 3.986 0.102 RESID 6 (E): C 177.306 177.306 178.917 -1.611 RESID 6 (E): CA 59.008 59.008 59.602 -0.595 RESID 6 (E): H 8.367 8.367 8.311 0.056 RESID 7 (L): N 119.398 119.398 120.919 -1.521 RESID 7 (L): CA 57.826 57.826 58.198 -0.372 RESID 7 (L): H 8.215 8.215 8.027 0.188 RESID 8 (I): N 120.843 120.843 119.027 1.816 RESID 8 (I): CA 65.302 65.302 65.710 -0.408 RESID 8 (I): H 8.518 8.518 7.836 0.682 RESID 9 (T): N 115.829 115.829 117.060 -1.231 RESID 9 (T): CA 67.586 67.586 67.419 0.167 RESID 9 (T): H 7.782 7.782 7.801 -0.019 RESID 10 (L): N 119.886 119.886 122.142 -2.256 RESID 10 (L): HA 3.954 3.954 3.952 0.002 RESID 10 (L): C 177.875 177.875 178.877 -1.002 RESID 10 (L): CA 58.484 58.484 58.338 0.146 RESID 10 (L): CB 41.962 41.962 41.900 0.062 RESID 10 (L): H 8.086 8.086 8.342 -0.256 RESID 11 (T): N 114.351 114.351 116.232 -1.881 RESID 11 (T): HA 4.220 4.220 4.040 0.180 RESID 11 (T): CA 67.939 67.939 67.162 0.777 RESID 11 (T): H 8.033 8.033 8.016 0.017 RESID 12 (V): N 120.398 120.398 121.024 -0.626 RESID 12 (V): HA 3.568 3.568 3.747 -0.179 RESID 12 (V): C 177.733 177.733 178.368 -0.635 RESID 12 (V): CA 67.141 67.141 66.344 0.797 RESID 12 (V): H 8.263 8.263 8.339 -0.076 RESID 13 (G): N 106.524 106.524 108.258 -1.734 RESID 13 (G): C 174.414 174.414 175.884 -1.470 RESID 13 (G): CA 47.836 47.836 47.099 0.737 RESID 13 (G): H 8.563 8.563 8.027 0.536 RESID 14 (F): N 120.589 120.589 123.213 -2.624 RESID 14 (F): HA 4.210 4.210 4.383 -0.173 RESID 14 (F): C 177.591 177.591 177.280 0.311 RESID 14 (F): CA 61.702 61.702 59.471 2.231 RESID 14 (F): CB 38.916 38.916 39.214 -0.298 RESID 14 (F): H 8.678 8.678 8.645 0.033 RESID 15 (G): N 106.691 106.691 107.993 -1.302 RESID 15 (G): C 174.533 174.533 175.842 -1.309 RESID 15 (G): CA 47.707 47.707 47.135 0.572 RESID 15 (G): H 8.582 8.582 8.566 0.016 RESID 16 (I): N 120.894 120.894 122.785 -1.891 RESID 16 (I): HA 3.640 3.640 3.798 -0.158 RESID 16 (I): C 178.658 178.658 177.312 1.346 RESID 16 (I): CA 65.430 65.430 64.462 0.968 RESID 16 (I): CB 37.188 37.188 38.138 -0.950 RESID 16 (I): H 8.599 8.599 7.673 0.926 RESID 17 (L): N 123.149 123.149 121.550 1.599 RESID 17 (L): HA 3.960 3.960 4.000 -0.040 RESID 17 (L): C 178.207 178.207 178.354 -0.147 RESID 17 (L): CA 58.861 58.861 58.652 0.209 RESID 17 (L): CB 41.613 41.613 41.993 -0.380 RESID 17 (L): H 8.206 8.206 7.562 0.644 RESID 18 (I): N 117.975 117.975 119.433 -1.458 RESID 18 (I): HA 3.562 3.562 3.424 0.138 RESID 18 (I): C 177.738 177.738 177.856 -0.118 RESID 18 (I): CA 64.569 64.569 65.325 -0.756 RESID 18 (I): CB 36.512 36.512 37.480 -0.968 RESID 18 (I): H 8.455 8.455 7.379 1.076 RESID 19 (F): N 119.303 119.303 119.273 0.030 RESID 19 (F): HA 4.069 4.069 4.008 0.061 RESID 19 (F): C 177.069 177.069 177.876 -0.807 RESID 19 (F): CA 61.951 61.951 62.495 -0.544 RESID 19 (F): CB 39.118 39.118 38.973 0.145 RESID 19 (F): H 8.609 8.609 7.737 0.872 RESID 20 (S): N 114.834 114.834 115.740 -0.906 RESID 20 (S): HA 4.010 4.010 4.213 -0.203 RESID 20 (S): C 176.951 176.951 176.833 0.118 RESID 20 (S): CA 63.441 63.441 62.018 1.423 RESID 20 (S): H 8.571 8.571 8.176 0.395 RESID 21 (L): N 124.956 124.956 123.419 1.537 RESID 21 (L): HA 4.052 4.052 4.059 -0.007 RESID 21 (L): C 178.041 178.041 178.617 -0.576 RESID 21 (L): CA 58.331 58.331 58.164 0.167 RESID 21 (L): CB 41.771 41.771 42.117 -0.346 RESID 21 (L): H 8.193 8.193 8.344 -0.151 RESID 22 (I): N 119.365 119.365 118.862 0.503 RESID 22 (I): HA 3.602 3.602 3.643 -0.041 RESID 22 (I): C 178.539 178.539 178.026 0.513 RESID 22 (I): CA 65.963 65.963 65.516 0.447 RESID 22 (I): CB 37.864 37.864 37.726 0.138 RESID 22 (I): H 8.131 8.131 7.653 0.478 RESID 23 (V): N 119.397 119.397 120.815 -1.418 RESID 23 (V): HA 3.342 3.342 3.698 -0.356 RESID 23 (V): C 177.330 177.330 178.165 -0.835 RESID 23 (V): CA 67.683 67.683 67.028 0.655 RESID 23 (V): CB 31.371 31.371 31.320 0.051 RESID 23 (V): H 8.440 8.440 7.653 0.787 RESID 24 (T): N 114.854 114.854 117.084 -2.230 RESID 24 (T): HA 4.172 4.172 3.965 0.207 RESID 24 (T): C 176.382 176.382 176.283 0.099 RESID 24 (T): CA 68.010 68.010 67.361 0.649 RESID 24 (T): H 7.969 7.969 8.654 -0.685 RESID 25 (Y): N 121.421 121.421 122.698 -1.277 RESID 25 (Y): HA 4.010 4.010 4.210 -0.200 RESID 25 (Y): C 177.425 177.425 176.960 0.465 RESID 25 (Y): CA 62.436 62.436 61.881 0.555 RESID 25 (Y): CB 38.766 38.766 38.618 0.148 RESID 25 (Y): H 8.364 8.364 7.847 0.517 RESID 26 (C): N 116.170 116.170 118.242 -2.072 RESID 26 (C): HA 3.939 3.939 4.064 -0.125 RESID 26 (C): C 176.335 176.335 177.297 -0.962 RESID 26 (C): CA 64.243 64.243 64.948 -0.705 RESID 26 (C): CB 27.470 27.470 27.312 0.158 RESID 26 (C): H 8.323 8.323 8.001 0.322 RESID 27 (I): N 116.693 116.693 121.030 -4.337 RESID 27 (I): HA 3.796 3.796 3.545 0.251 RESID 27 (I): C 176.737 176.737 177.699 -0.962 RESID 27 (I): CA 64.107 64.107 65.528 -1.421 RESID 27 (I): CB 37.875 37.875 37.763 0.112 RESID 27 (I): H 8.259 8.259 7.961 0.298 RESID 28 (N): N 117.531 117.531 118.063 -0.532 RESID 28 (N): HA 4.429 4.429 4.306 0.123 RESID 28 (N): C 175.766 175.766 177.523 -1.757 RESID 28 (N): CA 55.852 55.852 56.651 -0.798 RESID 28 (N): CB 39.764 39.764 38.201 1.563 RESID 28 (N): H 7.853 7.853 7.807 0.046 RESID 29 (A): N 120.505 120.505 122.806 -2.301 RESID 29 (A): HA 4.118 4.118 3.905 0.213 RESID 29 (A): C 177.638 177.638 179.122 -1.484 RESID 29 (A): CA 53.303 53.303 55.050 -1.747 RESID 29 (A): CB 18.985 18.985 18.344 0.641 RESID 29 (A): H 8.050 8.050 7.688 0.362 RESID 30 (K): N 116.476 116.476 118.041 -1.565 RESID 30 (K): HA 4.327 4.327 4.067 0.260 RESID 30 (K): C 176.192 176.192 178.216 -2.024 RESID 30 (K): CA 55.493 55.493 58.473 -2.980 RESID 30 (K): CB 31.831 31.831 32.220 -0.389 RESID 30 (K): H 7.771 7.771 7.701 0.070 RESID 31 (A): N 122.457 122.457 121.741 0.716 RESID 31 (A): HA 4.129 4.129 4.376 -0.247 RESID 31 (A): C 177.401 177.401 179.654 -2.253 RESID 31 (A): CA 53.738 53.738 54.121 -0.383 RESID 31 (A): CB 19.262 19.262 19.247 0.015 RESID 31 (A): H 7.924 7.924 7.769 0.155 RESID 32 (D): N 116.883 116.883 121.067 -4.184 RESID 32 (D): HA 4.425 4.425 4.522 -0.097 RESID 32 (D): C 176.690 176.690 178.098 -1.408 RESID 32 (D): CA 55.303 55.303 58.165 -2.862 RESID 32 (D): CB 40.220 40.220 40.875 -0.655 RESID 32 (D): H 8.401 8.401 8.149 0.252 RESID 33 (V): N 116.175 116.175 118.685 -2.510 RESID 33 (V): HA 4.082 4.082 3.753 0.329 RESID 33 (V): C 175.552 175.552 176.217 -0.665 RESID 33 (V): CA 62.761 62.761 65.134 -2.373 RESID 33 (V): CB 32.406 32.406 31.097 1.309 RESID 33 (V): H 7.665 7.665 7.571 0.094 RESID 34 (L): N 120.012 120.012 118.684 1.328 RESID 34 (L): HA 4.140 4.140 4.275 -0.135 RESID 34 (L): C 176.382 176.382 178.201 -1.819 RESID 34 (L): CA 55.664 55.664 56.119 -0.455 RESID 34 (L): CB 42.486 42.486 42.379 0.107 RESID 34 (L): H 7.795 7.795 7.333 0.462 RESID 35 (F): N 116.572 116.572 115.344 1.228 RESID 35 (F): HA 4.595 4.595 4.343 0.252 RESID 35 (F): C 174.960 174.960 176.643 -1.683 RESID 35 (F): CA 57.734 57.734 60.287 -2.553 RESID 35 (F): CB 39.289 39.289 39.581 -0.292 RESID 35 (F): H 7.793 7.793 7.763 0.030 RESID 36 (I): N 119.136 119.136 119.690 -0.554 RESID 36 (I): HA 4.108 4.108 4.358 -0.250 RESID 36 (I): C 174.975 174.975 176.369 -1.394 RESID 36 (I): CA 60.863 60.863 59.495 1.367 RESID 36 (I): CB 39.010 39.010 37.852 1.158 RESID 36 (I): H 7.686 7.686 8.049 -0.363 RESID 37 (A): N 127.555 127.555 124.334 3.221 RESID 37 (A): HA 4.513 4.513 4.313 0.200 RESID 37 (A): CA 50.437 50.437 51.643 -1.206 RESID 37 (A): CB 18.317 18.317 17.666 0.651 RESID 37 (A): H 8.169 8.169 8.176 -0.007 RESID 38 (P): HA 4.385 4.385 4.405 -0.020 RESID 38 (P): C 176.643 176.643 175.745 0.898 RESID 38 (P): CA 62.998 62.998 62.583 0.415 RESID 38 (P): CB 31.849 31.849 32.483 -0.634 RESID 39 (R): N 121.037 121.037 118.163 2.874 RESID 39 (R): HA 4.277 4.277 4.426 -0.149 RESID 39 (R): C 176.026 176.026 175.930 0.096 RESID 39 (R): CA 55.808 55.808 55.593 0.215 RESID 39 (R): CB 31.178 31.178 30.777 0.401 RESID 39 (R): H 8.311 8.311 8.281 0.030 RESID 40 (E): N 122.834 122.834 122.737 0.097 RESID 40 (E): HA 4.284 4.284 4.669 -0.385 RESID 40 (E): CA 54.336 54.336 53.323 1.013 RESID 40 (E): CB 29.606 29.606 29.284 0.322 RESID 40 (E): H 8.346 8.346 8.328 0.018 RESID 41 (P): HA 4.332 4.332 4.328 0.004 RESID 41 (P): C 177.496 177.496 177.860 -0.364 RESID 41 (P): CA 63.793 63.793 63.529 0.264 RESID 41 (P): CB 31.794 31.794 32.232 -0.438 RESID 42 (G): N 108.890 108.890 107.645 1.245 RESID 42 (G): C 173.808 173.808 174.134 -0.326 RESID 42 (G): CA 45.233 45.233 45.097 0.136 RESID 42 (G): H 8.412 8.412 8.185 0.227 RESID 43 (A): N 123.534 123.534 119.009 4.525 RESID 43 (A): HA 4.297 4.297 4.025 0.272 RESID 43 (A): C 177.567 177.567 176.977 0.590 RESID 43 (A): CA 52.486 52.486 52.688 -0.202 RESID 43 (A): CB 19.425 19.425 18.042 1.383 RESID 43 (A): H 7.929 7.929 8.046 -0.117 RESID 44 (V): N 118.351 118.351 120.494 -2.143 RESID 44 (V): HA 4.118 4.118 4.135 -0.017 RESID 44 (V): C 175.647 175.647 175.466 0.181 RESID 44 (V): CA 62.060 62.060 62.877 -0.817 RESID 44 (V): CB 32.901 32.901 30.277 2.624 RESID 44 (V): H 7.985 7.985 7.567 0.418 RESID 45 (S): N 119.089 119.089 123.381 -4.292 RESID 45 (S): HA 4.394 4.394 4.818 -0.424 RESID 45 (S): C 172.840 172.840 173.176 -0.336 RESID 45 (S): CA 57.993 57.993 57.993 0.000 RESID 45 (S): CB 64.261 64.261 64.004 0.257 RESID 45 (S): H 8.081 8.081 8.418 -0.337 N HA C CA CB H RESID 3 (K): 0.928 0.182 -1.406 -2.046 0.354 -0.159 RESID 4 (E): 1.401 0.034 -1.936 -0.545 0.093 0.126 RESID 5 (L): -0.295 0.193 -0.401 -1.500 0.127 0.206 RESID 6 (E): 1.180 0.102 -1.611 -0.595 ----- 0.056 RESID 7 (L): -1.521 ----- ----- -0.372 ----- 0.188 RESID 8 (I): 1.816 ----- ----- -0.408 ----- 0.682 RESID 9 (T): -1.231 ----- ----- 0.167 ----- -0.019 RESID 10 (L): -2.256 0.002 -1.002 0.146 0.062 -0.256 RESID 11 (T): -1.881 0.180 ----- 0.777 ----- 0.017 RESID 12 (V): -0.626 -0.179 -0.635 0.797 ----- -0.076 RESID 13 (G): -1.734 ----- -1.470 0.737 ----- 0.536 RESID 14 (F): -2.624 -0.173 0.311 2.231 -0.298 0.033 RESID 15 (G): -1.302 ----- -1.309 0.572 ----- 0.016 RESID 16 (I): -1.891 -0.158 1.346 0.968 -0.950 0.926 RESID 17 (L): 1.599 -0.040 -0.147 0.209 -0.380 0.644 RESID 18 (I): -1.458 0.138 -0.118 -0.756 -0.968 1.076 RESID 19 (F): 0.030 0.061 -0.807 -0.544 0.145 0.872 RESID 20 (S): -0.906 -0.203 0.118 1.423 ----- 0.395 RESID 21 (L): 1.537 -0.007 -0.576 0.167 -0.346 -0.151 RESID 22 (I): 0.503 -0.041 0.513 0.447 0.138 0.478 RESID 23 (V): -1.418 -0.356 -0.835 0.655 0.051 0.787 RESID 24 (T): -2.230 0.207 0.099 0.649 ----- -0.685 RESID 25 (Y): -1.277 -0.200 0.465 0.555 0.148 0.517 RESID 26 (C): -2.072 -0.125 -0.962 -0.705 0.158 0.322 RESID 27 (I): -4.337 0.251 -0.962 -1.421 0.112 0.298 RESID 28 (N): -0.532 0.123 -1.757 -0.798 1.563 0.046 RESID 29 (A): -2.301 0.213 -1.484 -1.747 0.641 0.362 RESID 30 (K): -1.565 0.260 -2.024 -2.980 -0.389 0.070 RESID 31 (A): 0.716 -0.247 -2.253 -0.383 0.015 0.155 RESID 32 (D): -4.184 -0.097 -1.408 -2.862 -0.655 0.252 RESID 33 (V): -2.510 0.329 -0.665 -2.373 1.309 0.094 RESID 34 (L): 1.328 -0.135 -1.819 -0.455 0.107 0.462 RESID 35 (F): 1.228 0.252 -1.683 -2.553 -0.292 0.030 RESID 36 (I): -0.554 -0.250 -1.394 1.367 1.158 -0.363 RESID 37 (A): 3.221 0.200 ----- -1.206 0.651 -0.007 RESID 38 (P): ----- -0.020 0.898 0.415 -0.634 ----- RESID 39 (R): 2.874 -0.149 0.096 0.215 0.401 0.030 RESID 40 (E): 0.097 -0.385 ----- 1.013 0.322 0.018 RESID 41 (P): ----- 0.004 -0.364 0.264 -0.438 ----- RESID 42 (G): 1.245 ----- -0.326 0.136 ----- 0.227 RESID 43 (A): 4.525 0.272 0.590 -0.202 1.383 -0.117 RESID 44 (V): -2.143 -0.017 0.181 -0.817 2.624 0.418 RESID 45 (S): -4.292 -0.424 -0.336 0.000 0.257 -0.337 DATA CS_STAT_INFO N RMS: 2.049 ppm Count: 42 Average Difference: 0.572 +/- 1.991 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 44 Average Difference: -0.000 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 38 Average Difference: 0.696 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 44 Average Difference: 0.314 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 0.775 ppm Count: 33 Average Difference: -0.220 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 42 Average Difference: -0.187 +/- 0.372 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 115.398 -0.326 RESID 2 (S): HA 4.322 4.322 4.015 0.307 RESID 2 (S): C 175.102 175.102 176.265 -1.163 RESID 2 (S): CA 58.862 58.862 60.763 -1.901 RESID 2 (S): CB 63.783 63.783 62.779 1.004 RESID 2 (S): H 8.287 8.287 8.689 -0.402 RESID 3 (K): N 122.944 122.944 120.553 2.391 RESID 3 (K): HA 4.223 4.223 4.052 0.171 RESID 3 (K): C 177.259 177.259 178.680 -1.421 RESID 3 (K): CA 57.484 57.484 59.812 -2.329 RESID 3 (K): CB 32.230 32.230 32.162 0.068 RESID 3 (K): H 8.418 8.418 8.414 0.004 RESID 4 (E): N 119.651 119.651 120.125 -0.474 RESID 4 (E): HA 4.086 4.086 4.014 0.072 RESID 4 (E): C 177.164 177.164 179.225 -2.061 RESID 4 (E): CA 58.874 58.874 59.125 -0.251 RESID 4 (E): CB 29.407 29.407 29.210 0.196 RESID 4 (E): H 8.583 8.583 8.194 0.389 RESID 5 (L): N 119.754 119.754 119.885 -0.131 RESID 5 (L): HA 4.169 4.169 3.970 0.199 RESID 5 (L): C 178.517 178.517 179.081 -0.564 RESID 5 (L): CA 56.636 56.636 58.298 -1.662 RESID 5 (L): CB 41.930 41.930 41.811 0.119 RESID 5 (L): H 8.069 8.069 8.417 -0.348 RESID 6 (E): N 121.615 121.615 119.918 1.697 RESID 6 (E): HA 4.088 4.088 3.988 0.100 RESID 6 (E): C 177.306 177.306 179.460 -2.154 RESID 6 (E): CA 59.008 59.008 59.633 -0.625 RESID 6 (E): H 8.367 8.367 7.929 0.438 RESID 7 (L): N 119.398 119.398 120.735 -1.337 RESID 7 (L): CA 57.826 57.826 57.859 -0.033 RESID 7 (L): H 8.215 8.215 8.476 -0.261 RESID 8 (I): N 120.843 120.843 119.281 1.562 RESID 8 (I): CA 65.302 65.302 65.680 -0.377 RESID 8 (I): H 8.518 8.518 8.131 0.387 RESID 9 (T): N 115.829 115.829 116.929 -1.100 RESID 9 (T): CA 67.586 67.586 66.941 0.645 RESID 9 (T): H 7.782 7.782 8.167 -0.385 RESID 10 (L): N 119.886 119.886 121.874 -1.988 RESID 10 (L): HA 3.954 3.954 4.004 -0.050 RESID 10 (L): C 177.875 177.875 178.512 -0.637 RESID 10 (L): CA 58.484 58.484 58.263 0.221 RESID 10 (L): CB 41.962 41.962 41.857 0.105 RESID 10 (L): H 8.086 8.086 8.251 -0.165 RESID 11 (T): N 114.351 114.351 116.719 -2.368 RESID 11 (T): HA 4.220 4.220 3.978 0.242 RESID 11 (T): CA 67.939 67.939 67.755 0.184 RESID 11 (T): H 8.033 8.033 7.834 0.199 RESID 12 (V): N 120.398 120.398 121.006 -0.608 RESID 12 (V): HA 3.568 3.568 3.661 -0.093 RESID 12 (V): C 177.733 177.733 178.051 -0.318 RESID 12 (V): CA 67.141 67.141 66.691 0.450 RESID 12 (V): H 8.263 8.263 7.982 0.281 RESID 13 (G): N 106.524 106.524 108.480 -1.956 RESID 13 (G): C 174.414 174.414 175.659 -1.245 RESID 13 (G): CA 47.836 47.836 47.084 0.752 RESID 13 (G): H 8.563 8.563 8.139 0.424 RESID 14 (F): N 120.589 120.589 122.954 -2.365 RESID 14 (F): HA 4.210 4.210 4.411 -0.201 RESID 14 (F): C 177.591 177.591 177.242 0.349 RESID 14 (F): CA 61.702 61.702 60.295 1.407 RESID 14 (F): CB 38.916 38.916 39.477 -0.561 RESID 14 (F): H 8.678 8.678 8.661 0.017 RESID 15 (G): N 106.691 106.691 108.113 -1.422 RESID 15 (G): C 174.533 174.533 175.799 -1.266 RESID 15 (G): CA 47.707 47.707 47.212 0.495 RESID 15 (G): H 8.582 8.582 8.566 0.016 RESID 16 (I): N 120.894 120.894 122.724 -1.830 RESID 16 (I): HA 3.640 3.640 3.748 -0.108 RESID 16 (I): C 178.658 178.658 177.438 1.220 RESID 16 (I): CA 65.430 65.430 64.553 0.877 RESID 16 (I): CB 37.188 37.188 38.126 -0.938 RESID 16 (I): H 8.599 8.599 7.796 0.803 RESID 17 (L): N 123.149 123.149 121.706 1.443 RESID 17 (L): HA 3.960 3.960 4.074 -0.114 RESID 17 (L): C 178.207 178.207 179.069 -0.862 RESID 17 (L): CA 58.861 58.861 58.397 0.464 RESID 17 (L): CB 41.613 41.613 41.775 -0.162 RESID 17 (L): H 8.206 8.206 7.699 0.507 RESID 18 (I): N 117.975 117.975 119.266 -1.291 RESID 18 (I): HA 3.562 3.562 3.497 0.065 RESID 18 (I): C 177.738 177.738 178.159 -0.421 RESID 18 (I): CA 64.569 64.569 64.760 -0.191 RESID 18 (I): CB 36.512 36.512 36.894 -0.382 RESID 18 (I): H 8.455 8.455 7.466 0.989 RESID 19 (F): N 119.303 119.303 120.347 -1.044 RESID 19 (F): HA 4.069 4.069 4.041 0.028 RESID 19 (F): C 177.069 177.069 177.535 -0.466 RESID 19 (F): CA 61.951 61.951 62.219 -0.268 RESID 19 (F): CB 39.118 39.118 38.927 0.191 RESID 19 (F): H 8.609 8.609 7.826 0.783 RESID 20 (S): N 114.834 114.834 116.066 -1.232 RESID 20 (S): HA 4.010 4.010 4.076 -0.066 RESID 20 (S): C 176.951 176.951 176.468 0.483 RESID 20 (S): CA 63.441 63.441 61.644 1.797 RESID 20 (S): H 8.571 8.571 8.128 0.443 RESID 21 (L): N 124.956 124.956 123.844 1.112 RESID 21 (L): HA 4.052 4.052 3.947 0.105 RESID 21 (L): C 178.041 178.041 178.489 -0.448 RESID 21 (L): CA 58.331 58.331 58.339 -0.008 RESID 21 (L): CB 41.771 41.771 41.991 -0.220 RESID 21 (L): H 8.193 8.193 8.314 -0.121 RESID 22 (I): N 119.365 119.365 118.508 0.857 RESID 22 (I): HA 3.602 3.602 3.563 0.039 RESID 22 (I): C 178.539 178.539 177.920 0.619 RESID 22 (I): CA 65.963 65.963 65.532 0.431 RESID 22 (I): CB 37.864 37.864 37.665 0.199 RESID 22 (I): H 8.131 8.131 7.659 0.472 RESID 23 (V): N 119.397 119.397 120.676 -1.279 RESID 23 (V): HA 3.342 3.342 3.467 -0.125 RESID 23 (V): C 177.330 177.330 177.975 -0.645 RESID 23 (V): CA 67.683 67.683 67.292 0.391 RESID 23 (V): CB 31.371 31.371 31.669 -0.298 RESID 23 (V): H 8.440 8.440 7.460 0.980 RESID 24 (T): N 114.854 114.854 116.687 -1.833 RESID 24 (T): HA 4.172 4.172 3.921 0.251 RESID 24 (T): C 176.382 176.382 176.180 0.202 RESID 24 (T): CA 68.010 68.010 67.408 0.602 RESID 24 (T): H 7.969 7.969 8.566 -0.597 RESID 25 (Y): N 121.421 121.421 122.939 -1.518 RESID 25 (Y): HA 4.010 4.010 4.162 -0.152 RESID 25 (Y): C 177.425 177.425 177.011 0.414 RESID 25 (Y): CA 62.436 62.436 61.766 0.670 RESID 25 (Y): CB 38.766 38.766 38.511 0.255 RESID 25 (Y): H 8.364 8.364 8.041 0.323 RESID 26 (C): N 116.170 116.170 117.852 -1.682 RESID 26 (C): HA 3.939 3.939 4.031 -0.092 RESID 26 (C): C 176.335 176.335 177.240 -0.905 RESID 26 (C): CA 64.243 64.243 64.626 -0.383 RESID 26 (C): CB 27.470 27.470 27.323 0.147 RESID 26 (C): H 8.323 8.323 8.542 -0.219 RESID 27 (I): N 116.693 116.693 121.212 -4.519 RESID 27 (I): HA 3.796 3.796 3.604 0.192 RESID 27 (I): C 176.737 176.737 177.899 -1.162 RESID 27 (I): CA 64.107 64.107 65.002 -0.895 RESID 27 (I): CB 37.875 37.875 37.277 0.598 RESID 27 (I): H 8.259 8.259 7.857 0.402 RESID 28 (N): N 117.531 117.531 118.323 -0.792 RESID 28 (N): HA 4.429 4.429 4.340 0.089 RESID 28 (N): C 175.766 175.766 177.696 -1.930 RESID 28 (N): CA 55.852 55.852 56.281 -0.429 RESID 28 (N): CB 39.764 39.764 37.824 1.940 RESID 28 (N): H 7.853 7.853 7.934 -0.081 RESID 29 (A): N 120.505 120.505 123.253 -2.748 RESID 29 (A): HA 4.118 4.118 3.893 0.225 RESID 29 (A): C 177.638 177.638 179.258 -1.620 RESID 29 (A): CA 53.303 53.303 55.050 -1.746 RESID 29 (A): CB 18.985 18.985 18.342 0.643 RESID 29 (A): H 8.050 8.050 7.686 0.364 RESID 30 (K): N 116.476 116.476 117.264 -0.788 RESID 30 (K): HA 4.327 4.327 3.975 0.352 RESID 30 (K): C 176.192 176.192 177.302 -1.110 RESID 30 (K): CA 55.493 55.493 59.064 -3.571 RESID 30 (K): CB 31.831 31.831 32.289 -0.458 RESID 30 (K): H 7.771 7.771 7.780 -0.009 RESID 31 (A): N 122.457 122.457 120.133 2.324 RESID 31 (A): HA 4.129 4.129 4.376 -0.247 RESID 31 (A): C 177.401 177.401 179.514 -2.113 RESID 31 (A): CA 53.738 53.738 53.801 -0.063 RESID 31 (A): CB 19.262 19.262 19.203 0.059 RESID 31 (A): H 7.924 7.924 7.427 0.497 RESID 32 (D): N 116.883 116.883 120.763 -3.880 RESID 32 (D): HA 4.425 4.425 4.573 -0.148 RESID 32 (D): C 176.690 176.690 178.135 -1.445 RESID 32 (D): CA 55.303 55.303 57.488 -2.185 RESID 32 (D): CB 40.220 40.220 40.944 -0.724 RESID 32 (D): H 8.401 8.401 8.004 0.397 RESID 33 (V): N 116.175 116.175 119.403 -3.228 RESID 33 (V): HA 4.082 4.082 3.785 0.297 RESID 33 (V): C 175.552 175.552 176.676 -1.124 RESID 33 (V): CA 62.761 62.761 65.116 -2.355 RESID 33 (V): CB 32.406 32.406 31.326 1.080 RESID 33 (V): H 7.665 7.665 7.707 -0.042 RESID 34 (L): N 120.012 120.012 119.024 0.988 RESID 34 (L): HA 4.140 4.140 4.059 0.081 RESID 34 (L): C 176.382 176.382 177.843 -1.461 RESID 34 (L): CA 55.664 55.664 57.076 -1.412 RESID 34 (L): CB 42.486 42.486 41.974 0.512 RESID 34 (L): H 7.795 7.795 7.134 0.661 RESID 35 (F): N 116.572 116.572 114.752 1.820 RESID 35 (F): HA 4.595 4.595 4.332 0.263 RESID 35 (F): C 174.960 174.960 176.375 -1.415 RESID 35 (F): CA 57.734 57.734 60.000 -2.266 RESID 35 (F): CB 39.289 39.289 39.108 0.182 RESID 35 (F): H 7.793 7.793 7.402 0.391 RESID 36 (I): N 119.136 119.136 119.299 -0.163 RESID 36 (I): HA 4.108 4.108 4.247 -0.139 RESID 36 (I): C 174.975 174.975 176.077 -1.102 RESID 36 (I): CA 60.863 60.863 60.664 0.199 RESID 36 (I): CB 39.010 39.010 38.490 0.520 RESID 36 (I): H 7.686 7.686 7.486 0.200 RESID 37 (A): N 127.555 127.555 123.606 3.949 RESID 37 (A): HA 4.513 4.513 4.284 0.229 RESID 37 (A): CA 50.437 50.437 51.410 -0.973 RESID 37 (A): CB 18.317 18.317 17.642 0.675 RESID 37 (A): H 8.169 8.169 8.082 0.087 RESID 38 (P): HA 4.385 4.385 4.174 0.211 RESID 38 (P): C 176.643 176.643 176.105 0.538 RESID 38 (P): CA 62.998 62.998 63.366 -0.368 RESID 38 (P): CB 31.849 31.849 32.325 -0.476 RESID 39 (R): N 121.037 121.037 121.320 -0.283 RESID 39 (R): HA 4.277 4.277 4.085 0.192 RESID 39 (R): C 176.026 176.026 176.522 -0.496 RESID 39 (R): CA 55.808 55.808 56.449 -0.641 RESID 39 (R): CB 31.178 31.178 30.091 1.087 RESID 39 (R): H 8.311 8.311 8.335 -0.024 RESID 40 (E): N 122.834 122.834 125.007 -2.173 RESID 40 (E): HA 4.284 4.284 4.201 0.083 RESID 40 (E): CA 54.336 54.336 56.046 -1.710 RESID 40 (E): CB 29.606 29.606 29.729 -0.123 RESID 40 (E): H 8.346 8.346 8.403 -0.057 RESID 41 (P): HA 4.332 4.332 4.186 0.146 RESID 41 (P): C 177.496 177.496 177.208 0.288 RESID 41 (P): CA 63.793 63.793 64.312 -0.519 RESID 41 (P): CB 31.794 31.794 32.125 -0.331 RESID 42 (G): N 108.890 108.890 104.572 4.318 RESID 42 (G): C 173.808 173.808 175.165 -1.357 RESID 42 (G): CA 45.233 45.233 45.593 -0.360 RESID 42 (G): H 8.412 8.412 8.696 -0.284 RESID 43 (A): N 123.534 123.534 124.534 -1.000 RESID 43 (A): HA 4.297 4.297 4.652 -0.355 RESID 43 (A): C 177.567 177.567 177.625 -0.058 RESID 43 (A): CA 52.486 52.486 52.096 0.390 RESID 43 (A): CB 19.425 19.425 19.563 -0.138 RESID 43 (A): H 7.929 7.929 7.831 0.098 RESID 44 (V): N 118.351 118.351 121.023 -2.672 RESID 44 (V): HA 4.118 4.118 4.236 -0.118 RESID 44 (V): C 175.647 175.647 175.693 -0.046 RESID 44 (V): CA 62.060 62.060 62.058 0.002 RESID 44 (V): CB 32.901 32.901 32.924 -0.023 RESID 44 (V): H 7.985 7.985 8.085 -0.100 RESID 45 (S): N 119.089 119.089 121.365 -2.276 RESID 45 (S): HA 4.394 4.394 4.537 -0.143 RESID 45 (S): C 172.840 172.840 173.208 -0.368 RESID 45 (S): CA 57.993 57.993 58.163 -0.170 RESID 45 (S): CB 64.261 64.261 63.869 0.392 RESID 45 (S): H 8.081 8.081 8.360 -0.279 N HA C CA CB H RESID 3 (K): 2.391 0.171 -1.421 -2.329 0.068 0.004 RESID 4 (E): -0.474 0.072 -2.061 -0.251 0.196 0.389 RESID 5 (L): -0.131 0.199 -0.564 -1.662 0.119 -0.348 RESID 6 (E): 1.697 0.100 -2.154 -0.625 ----- 0.438 RESID 7 (L): -1.337 ----- ----- -0.033 ----- -0.261 RESID 8 (I): 1.562 ----- ----- -0.377 ----- 0.387 RESID 9 (T): -1.100 ----- ----- 0.645 ----- -0.385 RESID 10 (L): -1.988 -0.050 -0.637 0.221 0.105 -0.165 RESID 11 (T): -2.368 0.242 ----- 0.184 ----- 0.199 RESID 12 (V): -0.608 -0.093 -0.318 0.450 ----- 0.281 RESID 13 (G): -1.956 ----- -1.245 0.752 ----- 0.424 RESID 14 (F): -2.365 -0.201 0.349 1.407 -0.561 0.017 RESID 15 (G): -1.422 ----- -1.266 0.495 ----- 0.016 RESID 16 (I): -1.830 -0.108 1.220 0.877 -0.938 0.803 RESID 17 (L): 1.443 -0.114 -0.862 0.464 -0.162 0.507 RESID 18 (I): -1.291 0.065 -0.421 -0.191 -0.382 0.989 RESID 19 (F): -1.044 0.028 -0.466 -0.268 0.191 0.783 RESID 20 (S): -1.232 -0.066 0.483 1.797 ----- 0.443 RESID 21 (L): 1.112 0.105 -0.448 -0.008 -0.220 -0.121 RESID 22 (I): 0.857 0.039 0.619 0.431 0.199 0.472 RESID 23 (V): -1.279 -0.125 -0.645 0.391 -0.298 0.980 RESID 24 (T): -1.833 0.251 0.202 0.602 ----- -0.597 RESID 25 (Y): -1.518 -0.152 0.414 0.670 0.255 0.323 RESID 26 (C): -1.682 -0.092 -0.905 -0.383 0.147 -0.219 RESID 27 (I): -4.519 0.192 -1.162 -0.895 0.598 0.402 RESID 28 (N): -0.792 0.089 -1.930 -0.429 1.940 -0.081 RESID 29 (A): -2.748 0.225 -1.620 -1.746 0.643 0.364 RESID 30 (K): -0.788 0.352 -1.110 -3.571 -0.458 -0.009 RESID 31 (A): 2.324 -0.247 -2.113 -0.063 0.059 0.497 RESID 32 (D): -3.880 -0.148 -1.445 -2.185 -0.724 0.397 RESID 33 (V): -3.228 0.297 -1.124 -2.355 1.080 -0.042 RESID 34 (L): 0.988 0.081 -1.461 -1.412 0.512 0.661 RESID 35 (F): 1.820 0.263 -1.415 -2.266 0.182 0.391 RESID 36 (I): -0.163 -0.139 -1.102 0.199 0.520 0.200 RESID 37 (A): 3.949 0.229 ----- -0.973 0.675 0.087 RESID 38 (P): ----- 0.211 0.538 -0.368 -0.476 ----- RESID 39 (R): -0.283 0.192 -0.496 -0.641 1.087 -0.024 RESID 40 (E): -2.173 0.083 ----- -1.710 -0.123 -0.057 RESID 41 (P): ----- 0.146 0.288 -0.519 -0.331 ----- RESID 42 (G): 4.318 ----- -1.357 -0.360 ----- -0.284 RESID 43 (A): -1.000 -0.355 -0.058 0.390 -0.138 0.098 RESID 44 (V): -2.672 -0.118 -0.046 0.002 -0.023 -0.100 RESID 45 (S): -2.276 -0.143 -0.368 -0.170 0.392 -0.279 DATA CS_STAT_INFO N RMS: 2.037 ppm Count: 42 Average Difference: 0.663 +/- 1.950 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 44 Average Difference: -0.040 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 38 Average Difference: 0.718 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 44 Average Difference: 0.403 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 0.601 ppm Count: 33 Average Difference: -0.156 +/- 0.589 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 42 Average Difference: -0.171 +/- 0.383 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 116.566 -1.494 RESID 2 (S): HA 4.322 4.322 4.243 0.079 RESID 2 (S): C 175.102 175.102 176.425 -1.323 RESID 2 (S): CA 58.862 58.862 60.645 -1.783 RESID 2 (S): CB 63.783 63.783 63.143 0.640 RESID 2 (S): H 8.287 8.287 8.645 -0.358 RESID 3 (K): N 122.944 122.944 120.470 2.474 RESID 3 (K): HA 4.223 4.223 4.073 0.150 RESID 3 (K): C 177.259 177.259 178.804 -1.545 RESID 3 (K): CA 57.484 57.484 59.763 -2.279 RESID 3 (K): CB 32.230 32.230 32.230 0.000 RESID 3 (K): H 8.418 8.418 8.454 -0.036 RESID 4 (E): N 119.651 119.651 119.160 0.491 RESID 4 (E): HA 4.086 4.086 4.117 -0.031 RESID 4 (E): C 177.164 177.164 178.911 -1.747 RESID 4 (E): CA 58.874 58.874 59.137 -0.263 RESID 4 (E): CB 29.407 29.407 29.235 0.172 RESID 4 (E): H 8.583 8.583 8.194 0.389 RESID 5 (L): N 119.754 119.754 120.496 -0.742 RESID 5 (L): HA 4.169 4.169 3.873 0.296 RESID 5 (L): C 178.517 178.517 179.117 -0.600 RESID 5 (L): CA 56.636 56.636 58.762 -2.126 RESID 5 (L): CB 41.930 41.930 41.803 0.127 RESID 5 (L): H 8.069 8.069 8.071 -0.002 RESID 6 (E): N 121.615 121.615 119.268 2.347 RESID 6 (E): HA 4.088 4.088 3.958 0.130 RESID 6 (E): C 177.306 177.306 179.419 -2.113 RESID 6 (E): CA 59.008 59.008 59.815 -0.807 RESID 6 (E): H 8.367 8.367 8.250 0.117 RESID 7 (L): N 119.398 119.398 121.432 -2.034 RESID 7 (L): CA 57.826 57.826 58.157 -0.331 RESID 7 (L): H 8.215 8.215 8.064 0.151 RESID 8 (I): N 120.843 120.843 119.059 1.784 RESID 8 (I): CA 65.302 65.302 65.326 -0.024 RESID 8 (I): H 8.518 8.518 8.587 -0.069 RESID 9 (T): N 115.829 115.829 116.947 -1.118 RESID 9 (T): CA 67.586 67.586 67.163 0.423 RESID 9 (T): H 7.782 7.782 8.404 -0.622 RESID 10 (L): N 119.886 119.886 121.860 -1.974 RESID 10 (L): HA 3.954 3.954 4.066 -0.112 RESID 10 (L): C 177.875 177.875 179.224 -1.349 RESID 10 (L): CA 58.484 58.484 58.516 -0.032 RESID 10 (L): CB 41.962 41.962 41.041 0.921 RESID 10 (L): H 8.086 8.086 8.454 -0.368 RESID 11 (T): N 114.351 114.351 116.442 -2.091 RESID 11 (T): HA 4.220 4.220 4.078 0.142 RESID 11 (T): CA 67.939 67.939 67.194 0.745 RESID 11 (T): H 8.033 8.033 8.207 -0.174 RESID 12 (V): N 120.398 120.398 120.890 -0.492 RESID 12 (V): HA 3.568 3.568 3.733 -0.165 RESID 12 (V): C 177.733 177.733 178.280 -0.547 RESID 12 (V): CA 67.141 67.141 65.956 1.185 RESID 12 (V): H 8.263 8.263 8.176 0.087 RESID 13 (G): N 106.524 106.524 108.559 -2.035 RESID 13 (G): C 174.414 174.414 175.708 -1.294 RESID 13 (G): CA 47.836 47.836 47.126 0.710 RESID 13 (G): H 8.563 8.563 8.150 0.413 RESID 14 (F): N 120.589 120.589 123.266 -2.677 RESID 14 (F): HA 4.210 4.210 4.332 -0.122 RESID 14 (F): C 177.591 177.591 177.402 0.189 RESID 14 (F): CA 61.702 61.702 60.287 1.415 RESID 14 (F): CB 38.916 38.916 39.247 -0.331 RESID 14 (F): H 8.678 8.678 8.580 0.098 RESID 15 (G): N 106.691 106.691 107.744 -1.053 RESID 15 (G): C 174.533 174.533 175.811 -1.278 RESID 15 (G): CA 47.707 47.707 47.085 0.622 RESID 15 (G): H 8.582 8.582 8.458 0.124 RESID 16 (I): N 120.894 120.894 122.911 -2.017 RESID 16 (I): HA 3.640 3.640 3.813 -0.173 RESID 16 (I): C 178.658 178.658 177.440 1.218 RESID 16 (I): CA 65.430 65.430 64.659 0.771 RESID 16 (I): CB 37.188 37.188 38.104 -0.916 RESID 16 (I): H 8.599 8.599 7.691 0.908 RESID 17 (L): N 123.149 123.149 121.281 1.868 RESID 17 (L): HA 3.960 3.960 4.006 -0.046 RESID 17 (L): C 178.207 178.207 179.175 -0.968 RESID 17 (L): CA 58.861 58.861 58.305 0.556 RESID 17 (L): CB 41.613 41.613 40.882 0.731 RESID 17 (L): H 8.206 8.206 8.250 -0.044 RESID 18 (I): N 117.975 117.975 118.970 -0.995 RESID 18 (I): HA 3.562 3.562 3.557 0.005 RESID 18 (I): C 177.738 177.738 178.512 -0.774 RESID 18 (I): CA 64.569 64.569 64.871 -0.302 RESID 18 (I): CB 36.512 36.512 36.817 -0.305 RESID 18 (I): H 8.455 8.455 7.455 1.000 RESID 19 (F): N 119.303 119.303 120.498 -1.195 RESID 19 (F): HA 4.069 4.069 4.105 -0.036 RESID 19 (F): C 177.069 177.069 177.940 -0.871 RESID 19 (F): CA 61.951 61.951 61.812 0.139 RESID 19 (F): CB 39.118 39.118 38.876 0.242 RESID 19 (F): H 8.609 8.609 7.828 0.781 RESID 20 (S): N 114.834 114.834 116.250 -1.416 RESID 20 (S): HA 4.010 4.010 4.150 -0.140 RESID 20 (S): C 176.951 176.951 176.574 0.377 RESID 20 (S): CA 63.441 63.441 61.851 1.590 RESID 20 (S): H 8.571 8.571 8.605 -0.034 RESID 21 (L): N 124.956 124.956 123.127 1.829 RESID 21 (L): HA 4.052 4.052 4.068 -0.016 RESID 21 (L): C 178.041 178.041 178.060 -0.019 RESID 21 (L): CA 58.331 58.331 58.127 0.204 RESID 21 (L): CB 41.771 41.771 42.119 -0.348 RESID 21 (L): H 8.193 8.193 8.042 0.151 RESID 22 (I): N 119.365 119.365 119.161 0.204 RESID 22 (I): HA 3.602 3.602 3.634 -0.032 RESID 22 (I): C 178.539 178.539 177.859 0.680 RESID 22 (I): CA 65.963 65.963 65.323 0.640 RESID 22 (I): CB 37.864 37.864 37.609 0.254 RESID 22 (I): H 8.131 8.131 7.455 0.676 RESID 23 (V): N 119.397 119.397 120.559 -1.162 RESID 23 (V): HA 3.342 3.342 3.598 -0.256 RESID 23 (V): C 177.330 177.330 178.098 -0.768 RESID 23 (V): CA 67.683 67.683 66.745 0.938 RESID 23 (V): CB 31.371 31.371 31.041 0.331 RESID 23 (V): H 8.440 8.440 7.731 0.709 RESID 24 (T): N 114.854 114.854 117.145 -2.291 RESID 24 (T): HA 4.172 4.172 3.965 0.207 RESID 24 (T): C 176.382 176.382 176.497 -0.115 RESID 24 (T): CA 68.010 68.010 67.250 0.760 RESID 24 (T): H 7.969 7.969 7.920 0.049 RESID 25 (Y): N 121.421 121.421 123.553 -2.132 RESID 25 (Y): HA 4.010 4.010 4.139 -0.129 RESID 25 (Y): C 177.425 177.425 177.454 -0.029 RESID 25 (Y): CA 62.436 62.436 62.564 -0.128 RESID 25 (Y): CB 38.766 38.766 38.319 0.447 RESID 25 (Y): H 8.364 8.364 7.883 0.481 RESID 26 (C): N 116.170 116.170 118.351 -2.181 RESID 26 (C): HA 3.939 3.939 4.021 -0.082 RESID 26 (C): C 176.335 176.335 176.920 -0.585 RESID 26 (C): CA 64.243 64.243 64.466 -0.223 RESID 26 (C): CB 27.470 27.470 27.018 0.452 RESID 26 (C): H 8.323 8.323 8.072 0.251 RESID 27 (I): N 116.693 116.693 120.889 -4.196 RESID 27 (I): HA 3.796 3.796 3.483 0.313 RESID 27 (I): C 176.737 176.737 177.741 -1.004 RESID 27 (I): CA 64.107 64.107 65.792 -1.685 RESID 27 (I): CB 37.875 37.875 37.650 0.225 RESID 27 (I): H 8.259 8.259 7.911 0.348 RESID 28 (N): N 117.531 117.531 118.333 -0.802 RESID 28 (N): HA 4.429 4.429 4.296 0.133 RESID 28 (N): C 175.766 175.766 177.469 -1.703 RESID 28 (N): CA 55.852 55.852 56.556 -0.704 RESID 28 (N): CB 39.764 39.764 37.896 1.868 RESID 28 (N): H 7.853 7.853 8.155 -0.302 RESID 29 (A): N 120.505 120.505 122.942 -2.437 RESID 29 (A): HA 4.118 4.118 3.964 0.154 RESID 29 (A): C 177.638 177.638 179.403 -1.765 RESID 29 (A): CA 53.303 53.303 55.083 -1.780 RESID 29 (A): CB 18.985 18.985 18.300 0.685 RESID 29 (A): H 8.050 8.050 7.707 0.343 RESID 30 (K): N 116.476 116.476 117.794 -1.318 RESID 30 (K): HA 4.327 4.327 3.940 0.387 RESID 30 (K): C 176.192 176.192 177.656 -1.464 RESID 30 (K): CA 55.493 55.493 59.274 -3.781 RESID 30 (K): CB 31.831 31.831 32.380 -0.549 RESID 30 (K): H 7.771 7.771 7.903 -0.132 RESID 31 (A): N 122.457 122.457 119.748 2.709 RESID 31 (A): HA 4.129 4.129 4.367 -0.238 RESID 31 (A): C 177.401 177.401 179.741 -2.340 RESID 31 (A): CA 53.738 53.738 54.015 -0.277 RESID 31 (A): CB 19.262 19.262 19.194 0.068 RESID 31 (A): H 7.924 7.924 7.868 0.056 RESID 32 (D): N 116.883 116.883 120.857 -3.974 RESID 32 (D): HA 4.425 4.425 4.539 -0.114 RESID 32 (D): C 176.690 176.690 178.083 -1.393 RESID 32 (D): CA 55.303 55.303 57.241 -1.938 RESID 32 (D): CB 40.220 40.220 40.507 -0.287 RESID 32 (D): H 8.401 8.401 8.088 0.314 RESID 33 (V): N 116.175 116.175 119.211 -3.036 RESID 33 (V): HA 4.082 4.082 3.670 0.412 RESID 33 (V): C 175.552 175.552 176.831 -1.279 RESID 33 (V): CA 62.761 62.761 65.001 -2.240 RESID 33 (V): CB 32.406 32.406 31.082 1.324 RESID 33 (V): H 7.665 7.665 7.698 -0.033 RESID 34 (L): N 120.012 120.012 120.519 -0.507 RESID 34 (L): HA 4.140 4.140 4.031 0.109 RESID 34 (L): C 176.382 176.382 177.845 -1.463 RESID 34 (L): CA 55.664 55.664 56.920 -1.256 RESID 34 (L): CB 42.486 42.486 42.135 0.351 RESID 34 (L): H 7.795 7.795 7.156 0.639 RESID 35 (F): N 116.572 116.572 115.112 1.460 RESID 35 (F): HA 4.595 4.595 4.389 0.205 RESID 35 (F): C 174.960 174.960 176.289 -1.329 RESID 35 (F): CA 57.734 57.734 59.907 -2.173 RESID 35 (F): CB 39.289 39.289 39.436 -0.147 RESID 35 (F): H 7.793 7.793 7.498 0.295 RESID 36 (I): N 119.136 119.136 120.163 -1.027 RESID 36 (I): HA 4.108 4.108 4.319 -0.211 RESID 36 (I): C 174.975 174.975 176.514 -1.539 RESID 36 (I): CA 60.863 60.863 59.656 1.207 RESID 36 (I): CB 39.010 39.010 37.659 1.351 RESID 36 (I): H 7.686 7.686 7.923 -0.237 RESID 37 (A): N 127.555 127.555 123.663 3.892 RESID 37 (A): HA 4.513 4.513 4.273 0.240 RESID 37 (A): CA 50.437 50.437 51.539 -1.103 RESID 37 (A): CB 18.317 18.317 17.604 0.713 RESID 37 (A): H 8.169 8.169 8.109 0.060 RESID 38 (P): HA 4.385 4.385 4.175 0.210 RESID 38 (P): C 176.643 176.643 176.175 0.468 RESID 38 (P): CA 62.998 62.998 63.413 -0.415 RESID 38 (P): CB 31.849 31.849 32.357 -0.508 RESID 39 (R): N 121.037 121.037 120.367 0.670 RESID 39 (R): HA 4.277 4.277 4.275 0.002 RESID 39 (R): C 176.026 176.026 176.790 -0.764 RESID 39 (R): CA 55.808 55.808 56.551 -0.743 RESID 39 (R): CB 31.178 31.178 30.866 0.312 RESID 39 (R): H 8.311 8.311 8.214 0.097 RESID 40 (E): N 122.834 122.834 121.763 1.071 RESID 40 (E): HA 4.284 4.284 4.203 0.081 RESID 40 (E): CA 54.336 54.336 55.796 -1.460 RESID 40 (E): CB 29.606 29.606 29.003 0.603 RESID 40 (E): H 8.346 8.346 8.507 -0.161 RESID 41 (P): HA 4.332 4.332 4.166 0.166 RESID 41 (P): C 177.496 177.496 177.113 0.383 RESID 41 (P): CA 63.793 63.793 64.184 -0.391 RESID 41 (P): CB 31.794 31.794 32.056 -0.262 RESID 42 (G): N 108.890 108.890 102.607 6.283 RESID 42 (G): C 173.808 173.808 174.039 -0.231 RESID 42 (G): CA 45.233 45.233 44.338 0.895 RESID 42 (G): H 8.412 8.412 7.932 0.480 RESID 43 (A): N 123.534 123.534 120.006 3.528 RESID 43 (A): HA 4.297 4.297 4.208 0.089 RESID 43 (A): C 177.567 177.567 177.939 -0.372 RESID 43 (A): CA 52.486 52.486 54.328 -1.842 RESID 43 (A): CB 19.425 19.425 17.532 1.893 RESID 43 (A): H 7.929 7.929 8.931 -1.002 RESID 44 (V): N 118.351 118.351 115.413 2.938 RESID 44 (V): HA 4.118 4.118 3.974 0.144 RESID 44 (V): C 175.647 175.647 175.328 0.319 RESID 44 (V): CA 62.060 62.060 62.295 -0.235 RESID 44 (V): CB 32.901 32.901 32.091 0.810 RESID 44 (V): H 7.985 7.985 7.978 0.007 RESID 45 (S): N 119.089 119.089 121.165 -2.076 RESID 45 (S): HA 4.394 4.394 4.559 -0.165 RESID 45 (S): C 172.840 172.840 174.133 -1.293 RESID 45 (S): CA 57.993 57.993 59.038 -1.045 RESID 45 (S): CB 64.261 64.261 63.113 1.148 RESID 45 (S): H 8.081 8.081 8.415 -0.334 N HA C CA CB H RESID 3 (K): 2.474 0.150 -1.545 -2.279 0.000 -0.036 RESID 4 (E): 0.491 -0.031 -1.747 -0.263 0.172 0.389 RESID 5 (L): -0.742 0.296 -0.600 -2.126 0.127 -0.002 RESID 6 (E): 2.347 0.130 -2.113 -0.807 ----- 0.117 RESID 7 (L): -2.034 ----- ----- -0.331 ----- 0.151 RESID 8 (I): 1.784 ----- ----- -0.024 ----- -0.069 RESID 9 (T): -1.118 ----- ----- 0.423 ----- -0.622 RESID 10 (L): -1.974 -0.112 -1.349 -0.032 0.921 -0.368 RESID 11 (T): -2.091 0.142 ----- 0.745 ----- -0.174 RESID 12 (V): -0.492 -0.165 -0.547 1.185 ----- 0.087 RESID 13 (G): -2.035 ----- -1.294 0.710 ----- 0.413 RESID 14 (F): -2.677 -0.122 0.189 1.415 -0.331 0.098 RESID 15 (G): -1.053 ----- -1.278 0.622 ----- 0.124 RESID 16 (I): -2.017 -0.173 1.218 0.771 -0.916 0.908 RESID 17 (L): 1.868 -0.046 -0.968 0.556 0.731 -0.044 RESID 18 (I): -0.995 0.005 -0.774 -0.302 -0.305 1.000 RESID 19 (F): -1.195 -0.036 -0.871 0.139 0.242 0.781 RESID 20 (S): -1.416 -0.140 0.377 1.590 ----- -0.034 RESID 21 (L): 1.829 -0.016 -0.019 0.204 -0.348 0.151 RESID 22 (I): 0.204 -0.032 0.680 0.640 0.254 0.676 RESID 23 (V): -1.162 -0.256 -0.768 0.938 0.331 0.709 RESID 24 (T): -2.291 0.207 -0.115 0.760 ----- 0.049 RESID 25 (Y): -2.132 -0.129 -0.029 -0.128 0.447 0.481 RESID 26 (C): -2.181 -0.082 -0.585 -0.223 0.452 0.251 RESID 27 (I): -4.196 0.313 -1.004 -1.685 0.225 0.348 RESID 28 (N): -0.802 0.133 -1.703 -0.704 1.868 -0.302 RESID 29 (A): -2.437 0.154 -1.765 -1.780 0.685 0.343 RESID 30 (K): -1.318 0.387 -1.464 -3.781 -0.549 -0.132 RESID 31 (A): 2.709 -0.238 -2.340 -0.277 0.068 0.056 RESID 32 (D): -3.974 -0.114 -1.393 -1.938 -0.287 0.314 RESID 33 (V): -3.036 0.412 -1.279 -2.240 1.324 -0.033 RESID 34 (L): -0.507 0.109 -1.463 -1.256 0.351 0.639 RESID 35 (F): 1.460 0.205 -1.329 -2.173 -0.147 0.295 RESID 36 (I): -1.027 -0.211 -1.539 1.207 1.351 -0.237 RESID 37 (A): 3.892 0.240 ----- -1.103 0.713 0.060 RESID 38 (P): ----- 0.210 0.468 -0.415 -0.508 ----- RESID 39 (R): 0.670 0.002 -0.764 -0.743 0.312 0.097 RESID 40 (E): 1.071 0.081 ----- -1.460 0.603 -0.161 RESID 41 (P): ----- 0.166 0.383 -0.391 -0.262 ----- RESID 42 (G): 6.283 ----- -0.231 0.895 ----- 0.480 RESID 43 (A): 3.528 0.089 -0.372 -1.842 1.893 -1.002 RESID 44 (V): 2.938 0.144 0.319 -0.235 0.810 0.007 RESID 45 (S): -2.076 -0.165 -1.293 -1.045 1.148 -0.334 DATA CS_STAT_INFO N RMS: 2.282 ppm Count: 42 Average Difference: 0.355 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 44 Average Difference: -0.034 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 38 Average Difference: 0.796 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 44 Average Difference: 0.422 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 0.751 ppm Count: 33 Average Difference: -0.364 +/- 0.667 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 42 Average Difference: -0.122 +/- 0.400 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 116.476 -1.404 RESID 2 (S): HA 4.322 4.322 4.183 0.139 RESID 2 (S): C 175.102 175.102 176.312 -1.210 RESID 2 (S): CA 58.862 58.862 60.884 -2.022 RESID 2 (S): CB 63.783 63.783 62.666 1.117 RESID 2 (S): H 8.287 8.287 8.477 -0.190 RESID 3 (K): N 122.944 122.944 120.835 2.109 RESID 3 (K): HA 4.223 4.223 4.118 0.105 RESID 3 (K): C 177.259 177.259 178.411 -1.152 RESID 3 (K): CA 57.484 57.484 59.711 -2.227 RESID 3 (K): CB 32.230 32.230 31.942 0.288 RESID 3 (K): H 8.418 8.418 8.414 0.004 RESID 4 (E): N 119.651 119.651 118.246 1.405 RESID 4 (E): HA 4.086 4.086 4.022 0.064 RESID 4 (E): C 177.164 177.164 179.131 -1.967 RESID 4 (E): CA 58.874 58.874 59.525 -0.651 RESID 4 (E): CB 29.407 29.407 29.171 0.236 RESID 4 (E): H 8.583 8.583 8.317 0.266 RESID 5 (L): N 119.754 119.754 119.976 -0.222 RESID 5 (L): HA 4.169 4.169 3.965 0.204 RESID 5 (L): C 178.517 178.517 179.301 -0.784 RESID 5 (L): CA 56.636 56.636 58.203 -1.567 RESID 5 (L): CB 41.930 41.930 41.688 0.242 RESID 5 (L): H 8.069 8.069 7.939 0.130 RESID 6 (E): N 121.615 121.615 119.620 1.995 RESID 6 (E): HA 4.088 4.088 4.004 0.084 RESID 6 (E): C 177.306 177.306 179.424 -2.118 RESID 6 (E): CA 59.008 59.008 59.603 -0.595 RESID 6 (E): H 8.367 8.367 8.000 0.367 RESID 7 (L): N 119.398 119.398 121.041 -1.643 RESID 7 (L): CA 57.826 57.826 58.127 -0.301 RESID 7 (L): H 8.215 8.215 8.451 -0.236 RESID 8 (I): N 120.843 120.843 119.126 1.717 RESID 8 (I): CA 65.302 65.302 65.604 -0.302 RESID 8 (I): H 8.518 8.518 7.769 0.749 RESID 9 (T): N 115.829 115.829 117.136 -1.307 RESID 9 (T): CA 67.586 67.586 66.960 0.626 RESID 9 (T): H 7.782 7.782 7.952 -0.170 RESID 10 (L): N 119.886 119.886 121.697 -1.811 RESID 10 (L): HA 3.954 3.954 3.982 -0.028 RESID 10 (L): C 177.875 177.875 178.343 -0.468 RESID 10 (L): CA 58.484 58.484 58.880 -0.396 RESID 10 (L): CB 41.962 41.962 41.921 0.041 RESID 10 (L): H 8.086 8.086 8.365 -0.279 RESID 11 (T): N 114.351 114.351 116.064 -1.713 RESID 11 (T): HA 4.220 4.220 4.069 0.151 RESID 11 (T): CA 67.939 67.939 67.078 0.861 RESID 11 (T): H 8.033 8.033 7.789 0.244 RESID 12 (V): N 120.398 120.398 121.032 -0.634 RESID 12 (V): HA 3.568 3.568 3.646 -0.078 RESID 12 (V): C 177.733 177.733 178.071 -0.338 RESID 12 (V): CA 67.141 67.141 66.447 0.694 RESID 12 (V): H 8.263 8.263 8.476 -0.213 RESID 13 (G): N 106.524 106.524 108.479 -1.955 RESID 13 (G): C 174.414 174.414 175.717 -1.303 RESID 13 (G): CA 47.836 47.836 47.082 0.754 RESID 13 (G): H 8.563 8.563 8.324 0.239 RESID 14 (F): N 120.589 120.589 123.166 -2.577 RESID 14 (F): HA 4.210 4.210 4.377 -0.167 RESID 14 (F): C 177.591 177.591 177.323 0.268 RESID 14 (F): CA 61.702 61.702 59.600 2.102 RESID 14 (F): CB 38.916 38.916 39.233 -0.317 RESID 14 (F): H 8.678 8.678 8.398 0.280 RESID 15 (G): N 106.691 106.691 107.746 -1.055 RESID 15 (G): C 174.533 174.533 176.016 -1.483 RESID 15 (G): CA 47.707 47.707 47.077 0.630 RESID 15 (G): H 8.582 8.582 8.718 -0.136 RESID 16 (I): N 120.894 120.894 122.925 -2.031 RESID 16 (I): HA 3.640 3.640 3.862 -0.222 RESID 16 (I): C 178.658 178.658 177.576 1.082 RESID 16 (I): CA 65.430 65.430 63.793 1.637 RESID 16 (I): CB 37.188 37.188 37.510 -0.322 RESID 16 (I): H 8.599 8.599 7.653 0.946 RESID 17 (L): N 123.149 123.149 121.239 1.910 RESID 17 (L): HA 3.960 3.960 3.927 0.033 RESID 17 (L): C 178.207 178.207 178.906 -0.699 RESID 17 (L): CA 58.861 58.861 58.537 0.324 RESID 17 (L): CB 41.613 41.613 41.886 -0.273 RESID 17 (L): H 8.206 8.206 7.690 0.516 RESID 18 (I): N 117.975 117.975 119.499 -1.524 RESID 18 (I): HA 3.562 3.562 3.419 0.143 RESID 18 (I): C 177.738 177.738 177.886 -0.148 RESID 18 (I): CA 64.569 64.569 65.320 -0.751 RESID 18 (I): CB 36.512 36.512 37.624 -1.112 RESID 18 (I): H 8.455 8.455 7.386 1.069 RESID 19 (F): N 119.303 119.303 119.898 -0.595 RESID 19 (F): HA 4.069 4.069 3.973 0.096 RESID 19 (F): C 177.069 177.069 177.612 -0.543 RESID 19 (F): CA 61.951 61.951 62.568 -0.617 RESID 19 (F): CB 39.118 39.118 39.009 0.109 RESID 19 (F): H 8.609 8.609 7.777 0.832 RESID 20 (S): N 114.834 114.834 115.996 -1.162 RESID 20 (S): HA 4.010 4.010 4.216 -0.206 RESID 20 (S): C 176.951 176.951 176.310 0.641 RESID 20 (S): CA 63.441 63.441 62.336 1.105 RESID 20 (S): H 8.571 8.571 8.140 0.431 RESID 21 (L): N 124.956 124.956 123.360 1.596 RESID 21 (L): HA 4.052 4.052 3.990 0.062 RESID 21 (L): C 178.041 178.041 178.293 -0.252 RESID 21 (L): CA 58.331 58.331 58.360 -0.029 RESID 21 (L): CB 41.771 41.771 41.981 -0.210 RESID 21 (L): H 8.193 8.193 8.384 -0.191 RESID 22 (I): N 119.365 119.365 118.910 0.455 RESID 22 (I): HA 3.602 3.602 3.563 0.039 RESID 22 (I): C 178.539 178.539 177.998 0.541 RESID 22 (I): CA 65.963 65.963 65.593 0.370 RESID 22 (I): CB 37.864 37.864 37.643 0.221 RESID 22 (I): H 8.131 8.131 7.725 0.406 RESID 23 (V): N 119.397 119.397 120.736 -1.339 RESID 23 (V): HA 3.342 3.342 3.522 -0.180 RESID 23 (V): C 177.330 177.330 178.137 -0.807 RESID 23 (V): CA 67.683 67.683 67.326 0.357 RESID 23 (V): CB 31.371 31.371 31.688 -0.317 RESID 23 (V): H 8.440 8.440 7.566 0.873 RESID 24 (T): N 114.854 114.854 116.485 -1.631 RESID 24 (T): HA 4.172 4.172 3.947 0.225 RESID 24 (T): C 176.382 176.382 176.467 -0.085 RESID 24 (T): CA 68.010 68.010 67.414 0.596 RESID 24 (T): H 7.969 7.969 8.252 -0.283 RESID 25 (Y): N 121.421 121.421 123.507 -2.086 RESID 25 (Y): HA 4.010 4.010 4.155 -0.145 RESID 25 (Y): C 177.425 177.425 177.481 -0.056 RESID 25 (Y): CA 62.436 62.436 62.067 0.369 RESID 25 (Y): CB 38.766 38.766 38.408 0.358 RESID 25 (Y): H 8.364 8.364 8.232 0.132 RESID 26 (C): N 116.170 116.170 117.844 -1.674 RESID 26 (C): HA 3.939 3.939 4.025 -0.086 RESID 26 (C): C 176.335 176.335 177.275 -0.940 RESID 26 (C): CA 64.243 64.243 64.361 -0.118 RESID 26 (C): CB 27.470 27.470 26.738 0.732 RESID 26 (C): H 8.323 8.323 8.411 -0.088 RESID 27 (I): N 116.693 116.693 121.638 -4.945 RESID 27 (I): HA 3.796 3.796 3.558 0.238 RESID 27 (I): C 176.737 176.737 177.578 -0.841 RESID 27 (I): CA 64.107 64.107 65.576 -1.469 RESID 27 (I): CB 37.875 37.875 37.769 0.106 RESID 27 (I): H 8.259 8.259 7.780 0.479 RESID 28 (N): N 117.531 117.531 118.183 -0.652 RESID 28 (N): HA 4.429 4.429 4.319 0.110 RESID 28 (N): C 175.766 175.766 176.717 -0.951 RESID 28 (N): CA 55.852 55.852 55.679 0.173 RESID 28 (N): CB 39.764 39.764 38.473 1.291 RESID 28 (N): H 7.853 7.853 7.966 -0.113 RESID 29 (A): N 120.505 120.505 123.094 -2.589 RESID 29 (A): HA 4.118 4.118 4.176 -0.058 RESID 29 (A): C 177.638 177.638 179.284 -1.646 RESID 29 (A): CA 53.303 53.303 54.279 -0.976 RESID 29 (A): CB 18.985 18.985 19.095 -0.110 RESID 29 (A): H 8.050 8.050 7.579 0.471 RESID 30 (K): N 116.476 116.476 119.214 -2.738 RESID 30 (K): HA 4.327 4.327 4.048 0.279 RESID 30 (K): C 176.192 176.192 178.697 -2.505 RESID 30 (K): CA 55.493 55.493 58.390 -2.897 RESID 30 (K): CB 31.831 31.831 32.117 -0.287 RESID 30 (K): H 7.771 7.771 8.136 -0.365 RESID 31 (A): N 122.457 122.457 122.141 0.316 RESID 31 (A): HA 4.129 4.129 4.245 -0.116 RESID 31 (A): C 177.401 177.401 178.594 -1.193 RESID 31 (A): CA 53.738 53.738 54.557 -0.819 RESID 31 (A): CB 19.262 19.262 18.107 1.155 RESID 31 (A): H 7.924 7.924 7.760 0.164 RESID 32 (D): N 116.883 116.883 117.935 -1.052 RESID 32 (D): HA 4.425 4.425 4.690 -0.265 RESID 32 (D): C 176.690 176.690 177.340 -0.650 RESID 32 (D): CA 55.303 55.303 56.319 -1.016 RESID 32 (D): CB 40.220 40.220 40.878 -0.658 RESID 32 (D): H 8.401 8.401 7.915 0.486 RESID 33 (V): N 116.175 116.175 119.296 -3.121 RESID 33 (V): HA 4.082 4.082 3.969 0.113 RESID 33 (V): C 175.552 175.552 176.353 -0.801 RESID 33 (V): CA 62.761 62.761 64.142 -1.381 RESID 33 (V): CB 32.406 32.406 32.414 -0.008 RESID 33 (V): H 7.665 7.665 7.933 -0.268 RESID 34 (L): N 120.012 120.012 118.806 1.206 RESID 34 (L): HA 4.140 4.140 4.336 -0.196 RESID 34 (L): C 176.382 176.382 177.830 -1.448 RESID 34 (L): CA 55.664 55.664 56.134 -0.470 RESID 34 (L): CB 42.486 42.486 42.588 -0.102 RESID 34 (L): H 7.795 7.795 7.517 0.278 RESID 35 (F): N 116.572 116.572 116.572 0.000 RESID 35 (F): HA 4.595 4.595 4.341 0.254 RESID 35 (F): C 174.960 174.960 177.119 -2.159 RESID 35 (F): CA 57.734 57.734 58.960 -1.226 RESID 35 (F): CB 39.289 39.289 38.753 0.536 RESID 35 (F): H 7.793 7.793 7.684 0.109 RESID 36 (I): N 119.136 119.136 118.895 0.241 RESID 36 (I): HA 4.108 4.108 3.741 0.367 RESID 36 (I): C 174.975 174.975 176.950 -1.975 RESID 36 (I): CA 60.863 60.863 63.486 -2.623 RESID 36 (I): CB 39.010 39.010 37.996 1.014 RESID 36 (I): H 7.686 7.686 7.602 0.084 RESID 37 (A): N 127.555 127.555 121.075 6.480 RESID 37 (A): HA 4.513 4.513 4.592 -0.079 RESID 37 (A): CA 50.437 50.437 50.191 0.246 RESID 37 (A): CB 18.317 18.317 18.458 -0.141 RESID 37 (A): H 8.169 8.169 8.040 0.129 RESID 38 (P): HA 4.385 4.385 4.459 -0.074 RESID 38 (P): C 176.643 176.643 176.307 0.336 RESID 38 (P): CA 62.998 62.998 62.419 0.579 RESID 38 (P): CB 31.849 31.849 32.560 -0.711 RESID 39 (R): N 121.037 121.037 122.988 -1.951 RESID 39 (R): HA 4.277 4.277 4.105 0.172 RESID 39 (R): C 176.026 176.026 176.208 -0.182 RESID 39 (R): CA 55.808 55.808 56.603 -0.795 RESID 39 (R): CB 31.178 31.178 29.932 1.246 RESID 39 (R): H 8.311 8.311 8.488 -0.177 RESID 40 (E): N 122.834 122.834 125.596 -2.762 RESID 40 (E): HA 4.284 4.284 4.650 -0.366 RESID 40 (E): CA 54.336 54.336 53.515 0.821 RESID 40 (E): CB 29.606 29.606 30.676 -1.070 RESID 40 (E): H 8.346 8.346 8.305 0.041 RESID 41 (P): HA 4.332 4.332 4.243 0.089 RESID 41 (P): C 177.496 177.496 177.151 0.345 RESID 41 (P): CA 63.793 63.793 64.376 -0.583 RESID 41 (P): CB 31.794 31.794 31.858 -0.064 RESID 42 (G): N 108.890 108.890 111.843 -2.953 RESID 42 (G): C 173.808 173.808 173.913 -0.105 RESID 42 (G): CA 45.233 45.233 45.123 0.110 RESID 42 (G): H 8.412 8.412 8.492 -0.080 RESID 43 (A): N 123.534 123.534 123.416 0.118 RESID 43 (A): HA 4.297 4.297 3.915 0.382 RESID 43 (A): C 177.567 177.567 176.260 1.307 RESID 43 (A): CA 52.486 52.486 52.672 -0.186 RESID 43 (A): CB 19.425 19.425 18.462 0.963 RESID 43 (A): H 7.929 7.929 7.873 0.056 RESID 44 (V): N 118.351 118.351 119.804 -1.453 RESID 44 (V): HA 4.118 4.118 4.134 -0.016 RESID 44 (V): C 175.647 175.647 175.708 -0.061 RESID 44 (V): CA 62.060 62.060 61.226 0.834 RESID 44 (V): CB 32.901 32.901 32.837 0.064 RESID 44 (V): H 7.985 7.985 8.204 -0.219 RESID 45 (S): N 119.089 119.089 122.825 -3.736 RESID 45 (S): HA 4.394 4.394 3.803 0.591 RESID 45 (S): C 172.840 172.840 174.048 -1.208 RESID 45 (S): CA 57.993 57.993 58.922 -0.930 RESID 45 (S): CB 64.261 64.261 63.218 1.043 RESID 45 (S): H 8.081 8.081 8.355 -0.274 N HA C CA CB H RESID 3 (K): 2.109 0.105 -1.152 -2.227 0.288 0.004 RESID 4 (E): 1.405 0.064 -1.967 -0.651 0.236 0.266 RESID 5 (L): -0.222 0.204 -0.784 -1.567 0.242 0.130 RESID 6 (E): 1.995 0.084 -2.118 -0.595 ----- 0.367 RESID 7 (L): -1.643 ----- ----- -0.301 ----- -0.236 RESID 8 (I): 1.717 ----- ----- -0.302 ----- 0.749 RESID 9 (T): -1.307 ----- ----- 0.626 ----- -0.170 RESID 10 (L): -1.811 -0.028 -0.468 -0.396 0.041 -0.279 RESID 11 (T): -1.713 0.151 ----- 0.861 ----- 0.244 RESID 12 (V): -0.634 -0.078 -0.338 0.694 ----- -0.213 RESID 13 (G): -1.955 ----- -1.303 0.754 ----- 0.239 RESID 14 (F): -2.577 -0.167 0.268 2.102 -0.317 0.280 RESID 15 (G): -1.055 ----- -1.483 0.630 ----- -0.136 RESID 16 (I): -2.031 -0.222 1.082 1.637 -0.322 0.946 RESID 17 (L): 1.910 0.033 -0.699 0.324 -0.273 0.516 RESID 18 (I): -1.524 0.143 -0.148 -0.751 -1.112 1.069 RESID 19 (F): -0.595 0.096 -0.543 -0.617 0.109 0.832 RESID 20 (S): -1.162 -0.206 0.641 1.105 ----- 0.431 RESID 21 (L): 1.596 0.062 -0.252 -0.029 -0.210 -0.191 RESID 22 (I): 0.455 0.039 0.541 0.370 0.221 0.406 RESID 23 (V): -1.339 -0.180 -0.807 0.357 -0.317 0.873 RESID 24 (T): -1.631 0.225 -0.085 0.596 ----- -0.283 RESID 25 (Y): -2.086 -0.145 -0.056 0.369 0.358 0.132 RESID 26 (C): -1.674 -0.086 -0.940 -0.118 0.732 -0.088 RESID 27 (I): -4.945 0.238 -0.841 -1.469 0.106 0.479 RESID 28 (N): -0.652 0.110 -0.951 0.173 1.291 -0.113 RESID 29 (A): -2.589 -0.058 -1.646 -0.976 -0.110 0.471 RESID 30 (K): -2.738 0.279 -2.505 -2.897 -0.287 -0.365 RESID 31 (A): 0.316 -0.116 -1.193 -0.819 1.155 0.164 RESID 32 (D): -1.052 -0.265 -0.650 -1.016 -0.658 0.486 RESID 33 (V): -3.121 0.113 -0.801 -1.381 -0.008 -0.268 RESID 34 (L): 1.206 -0.196 -1.448 -0.470 -0.102 0.278 RESID 35 (F): 0.000 0.254 -2.159 -1.226 0.536 0.109 RESID 36 (I): 0.241 0.367 -1.975 -2.623 1.014 0.084 RESID 37 (A): 6.480 -0.079 ----- 0.246 -0.141 0.129 RESID 38 (P): ----- -0.074 0.336 0.579 -0.711 ----- RESID 39 (R): -1.951 0.172 -0.182 -0.795 1.246 -0.177 RESID 40 (E): -2.762 -0.366 ----- 0.821 -1.070 0.041 RESID 41 (P): ----- 0.089 0.345 -0.583 -0.064 ----- RESID 42 (G): -2.953 ----- -0.105 0.110 ----- -0.080 RESID 43 (A): 0.118 0.382 1.307 -0.186 0.963 0.056 RESID 44 (V): -1.453 -0.016 -0.061 0.834 0.064 -0.219 RESID 45 (S): -3.736 0.591 -1.208 -0.930 1.043 -0.274 DATA CS_STAT_INFO N RMS: 2.149 ppm Count: 42 Average Difference: 0.828 +/- 2.007 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 44 Average Difference: -0.039 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 38 Average Difference: 0.673 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 44 Average Difference: 0.267 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 0.650 ppm Count: 33 Average Difference: -0.153 +/- 0.641 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 42 Average Difference: -0.155 +/- 0.373 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 114.085 0.987 RESID 2 (S): HA 4.322 4.322 4.324 -0.002 RESID 2 (S): C 175.102 175.102 175.407 -0.305 RESID 2 (S): CA 58.862 58.862 59.261 -0.399 RESID 2 (S): CB 63.783 63.783 63.199 0.584 RESID 2 (S): H 8.287 8.287 8.357 -0.070 RESID 3 (K): N 122.944 122.944 121.020 1.924 RESID 3 (K): HA 4.223 4.223 4.009 0.214 RESID 3 (K): C 177.259 177.259 177.801 -0.542 RESID 3 (K): CA 57.484 57.484 58.853 -1.369 RESID 3 (K): CB 32.230 32.230 32.439 -0.209 RESID 3 (K): H 8.418 8.418 8.220 0.198 RESID 4 (E): N 119.651 119.651 119.113 0.538 RESID 4 (E): HA 4.086 4.086 4.108 -0.022 RESID 4 (E): C 177.164 177.164 178.871 -1.707 RESID 4 (E): CA 58.874 58.874 59.176 -0.302 RESID 4 (E): CB 29.407 29.407 28.891 0.516 RESID 4 (E): H 8.583 8.583 8.753 -0.170 RESID 5 (L): N 119.754 119.754 120.208 -0.454 RESID 5 (L): HA 4.169 4.169 3.973 0.196 RESID 5 (L): C 178.517 178.517 179.324 -0.807 RESID 5 (L): CA 56.636 56.636 58.085 -1.449 RESID 5 (L): CB 41.930 41.930 41.650 0.280 RESID 5 (L): H 8.069 8.069 8.069 -0.000 RESID 6 (E): N 121.615 121.615 119.445 2.170 RESID 6 (E): HA 4.088 4.088 3.922 0.166 RESID 6 (E): C 177.306 177.306 179.104 -1.798 RESID 6 (E): CA 59.008 59.008 59.790 -0.782 RESID 6 (E): H 8.367 8.367 8.100 0.267 RESID 7 (L): N 119.398 119.398 120.675 -1.277 RESID 7 (L): CA 57.826 57.826 58.001 -0.175 RESID 7 (L): H 8.215 8.215 8.296 -0.081 RESID 8 (I): N 120.843 120.843 119.476 1.367 RESID 8 (I): CA 65.302 65.302 65.888 -0.586 RESID 8 (I): H 8.518 8.518 8.359 0.159 RESID 9 (T): N 115.829 115.829 116.973 -1.144 RESID 9 (T): CA 67.586 67.586 66.972 0.614 RESID 9 (T): H 7.782 7.782 8.076 -0.294 RESID 10 (L): N 119.886 119.886 122.121 -2.235 RESID 10 (L): HA 3.954 3.954 4.024 -0.070 RESID 10 (L): C 177.875 177.875 178.545 -0.670 RESID 10 (L): CA 58.484 58.484 58.658 -0.174 RESID 10 (L): CB 41.962 41.962 41.890 0.072 RESID 10 (L): H 8.086 8.086 8.081 0.005 RESID 11 (T): N 114.351 114.351 116.089 -1.738 RESID 11 (T): HA 4.220 4.220 4.127 0.093 RESID 11 (T): CA 67.939 67.939 67.054 0.885 RESID 11 (T): H 8.033 8.033 8.055 -0.022 RESID 12 (V): N 120.398 120.398 120.991 -0.593 RESID 12 (V): HA 3.568 3.568 3.790 -0.222 RESID 12 (V): C 177.733 177.733 178.219 -0.486 RESID 12 (V): CA 67.141 67.141 65.813 1.328 RESID 12 (V): H 8.263 8.263 8.152 0.111 RESID 13 (G): N 106.524 106.524 108.643 -2.119 RESID 13 (G): C 174.414 174.414 175.848 -1.434 RESID 13 (G): CA 47.836 47.836 47.197 0.639 RESID 13 (G): H 8.563 8.563 8.051 0.512 RESID 14 (F): N 120.589 120.589 123.097 -2.508 RESID 14 (F): HA 4.210 4.210 4.387 -0.177 RESID 14 (F): C 177.591 177.591 177.369 0.222 RESID 14 (F): CA 61.702 61.702 59.754 1.948 RESID 14 (F): CB 38.916 38.916 39.255 -0.339 RESID 14 (F): H 8.678 8.678 8.256 0.422 RESID 15 (G): N 106.691 106.691 107.937 -1.246 RESID 15 (G): C 174.533 174.533 175.893 -1.360 RESID 15 (G): CA 47.707 47.707 47.171 0.536 RESID 15 (G): H 8.582 8.582 8.573 0.009 RESID 16 (I): N 120.894 120.894 122.977 -2.083 RESID 16 (I): HA 3.640 3.640 3.809 -0.169 RESID 16 (I): C 178.658 178.658 177.316 1.342 RESID 16 (I): CA 65.430 65.430 64.540 0.890 RESID 16 (I): CB 37.188 37.188 38.201 -1.013 RESID 16 (I): H 8.599 8.599 7.893 0.706 RESID 17 (L): N 123.149 123.149 121.426 1.723 RESID 17 (L): HA 3.960 3.960 3.989 -0.029 RESID 17 (L): C 178.207 178.207 178.363 -0.156 RESID 17 (L): CA 58.861 58.861 58.573 0.288 RESID 17 (L): CB 41.613 41.613 42.046 -0.433 RESID 17 (L): H 8.206 8.206 7.710 0.496 RESID 18 (I): N 117.975 117.975 119.638 -1.663 RESID 18 (I): HA 3.562 3.562 3.399 0.163 RESID 18 (I): C 177.738 177.738 177.794 -0.056 RESID 18 (I): CA 64.569 64.569 65.375 -0.806 RESID 18 (I): CB 36.512 36.512 37.536 -1.024 RESID 18 (I): H 8.455 8.455 7.441 1.014 RESID 19 (F): N 119.303 119.303 118.974 0.329 RESID 19 (F): HA 4.069 4.069 3.999 0.070 RESID 19 (F): C 177.069 177.069 177.797 -0.728 RESID 19 (F): CA 61.951 61.951 62.480 -0.529 RESID 19 (F): CB 39.118 39.118 38.919 0.199 RESID 19 (F): H 8.609 8.609 7.883 0.726 RESID 20 (S): N 114.834 114.834 115.695 -0.861 RESID 20 (S): HA 4.010 4.010 4.160 -0.150 RESID 20 (S): C 176.951 176.951 176.669 0.282 RESID 20 (S): CA 63.441 63.441 61.560 1.881 RESID 20 (S): H 8.571 8.571 8.138 0.433 RESID 21 (L): N 124.956 124.956 123.316 1.640 RESID 21 (L): HA 4.052 4.052 4.008 0.044 RESID 21 (L): C 178.041 178.041 178.593 -0.552 RESID 21 (L): CA 58.331 58.331 58.047 0.284 RESID 21 (L): CB 41.771 41.771 42.041 -0.270 RESID 21 (L): H 8.193 8.193 8.243 -0.050 RESID 22 (I): N 119.365 119.365 118.854 0.511 RESID 22 (I): HA 3.602 3.602 3.622 -0.020 RESID 22 (I): C 178.539 178.539 177.994 0.545 RESID 22 (I): CA 65.963 65.963 65.621 0.342 RESID 22 (I): CB 37.864 37.864 37.865 -0.001 RESID 22 (I): H 8.131 8.131 7.599 0.532 RESID 23 (V): N 119.397 119.397 120.658 -1.261 RESID 23 (V): HA 3.342 3.342 3.636 -0.294 RESID 23 (V): C 177.330 177.330 177.999 -0.669 RESID 23 (V): CA 67.683 67.683 67.247 0.436 RESID 23 (V): CB 31.371 31.371 31.787 -0.416 RESID 23 (V): H 8.440 8.440 7.648 0.792 RESID 24 (T): N 114.854 114.854 116.264 -1.410 RESID 24 (T): HA 4.172 4.172 4.070 0.102 RESID 24 (T): C 176.382 176.382 175.979 0.403 RESID 24 (T): CA 68.010 68.010 66.900 1.110 RESID 24 (T): H 7.969 7.969 8.648 -0.679 RESID 25 (Y): N 121.421 121.421 123.606 -2.185 RESID 25 (Y): HA 4.010 4.010 4.199 -0.189 RESID 25 (Y): C 177.425 177.425 177.043 0.382 RESID 25 (Y): CA 62.436 62.436 62.127 0.309 RESID 25 (Y): CB 38.766 38.766 38.323 0.443 RESID 25 (Y): H 8.364 8.364 7.914 0.450 RESID 26 (C): N 116.170 116.170 118.113 -1.943 RESID 26 (C): HA 3.939 3.939 3.862 0.077 RESID 26 (C): C 176.335 176.335 176.874 -0.539 RESID 26 (C): CA 64.243 64.243 64.623 -0.380 RESID 26 (C): CB 27.470 27.470 27.283 0.187 RESID 26 (C): H 8.323 8.323 7.966 0.357 RESID 27 (I): N 116.693 116.693 120.998 -4.305 RESID 27 (I): HA 3.796 3.796 3.514 0.282 RESID 27 (I): C 176.737 176.737 177.631 -0.894 RESID 27 (I): CA 64.107 64.107 65.553 -1.446 RESID 27 (I): CB 37.875 37.875 37.767 0.108 RESID 27 (I): H 8.259 8.259 7.816 0.443 RESID 28 (N): N 117.531 117.531 118.190 -0.659 RESID 28 (N): HA 4.429 4.429 4.331 0.098 RESID 28 (N): C 175.766 175.766 177.527 -1.761 RESID 28 (N): CA 55.852 55.852 56.249 -0.397 RESID 28 (N): CB 39.764 39.764 37.553 2.211 RESID 28 (N): H 7.853 7.853 8.276 -0.423 RESID 29 (A): N 120.505 120.505 123.426 -2.921 RESID 29 (A): HA 4.118 4.118 3.980 0.138 RESID 29 (A): C 177.638 177.638 179.254 -1.616 RESID 29 (A): CA 53.303 53.303 54.831 -1.528 RESID 29 (A): CB 18.985 18.985 18.364 0.621 RESID 29 (A): H 8.050 8.050 7.588 0.462 RESID 30 (K): N 116.476 116.476 117.821 -1.345 RESID 30 (K): HA 4.327 4.327 3.932 0.395 RESID 30 (K): C 176.192 176.192 177.325 -1.133 RESID 30 (K): CA 55.493 55.493 59.341 -3.848 RESID 30 (K): CB 31.831 31.831 32.273 -0.442 RESID 30 (K): H 7.771 7.771 7.892 -0.121 RESID 31 (A): N 122.457 122.457 120.160 2.297 RESID 31 (A): HA 4.129 4.129 4.473 -0.344 RESID 31 (A): C 177.401 177.401 179.314 -1.913 RESID 31 (A): CA 53.738 53.738 53.868 -0.130 RESID 31 (A): CB 19.262 19.262 19.608 -0.346 RESID 31 (A): H 7.924 7.924 7.476 0.448 RESID 32 (D): N 116.883 116.883 120.851 -3.968 RESID 32 (D): HA 4.425 4.425 4.517 -0.092 RESID 32 (D): C 176.690 176.690 178.486 -1.796 RESID 32 (D): CA 55.303 55.303 57.244 -1.941 RESID 32 (D): CB 40.220 40.220 40.477 -0.258 RESID 32 (D): H 8.401 8.401 8.156 0.245 RESID 33 (V): N 116.175 116.175 120.314 -4.139 RESID 33 (V): HA 4.082 4.082 3.737 0.345 RESID 33 (V): C 175.552 175.552 177.397 -1.845 RESID 33 (V): CA 62.761 62.761 65.121 -2.360 RESID 33 (V): CB 32.406 32.406 31.321 1.085 RESID 33 (V): H 7.665 7.665 8.074 -0.409 RESID 34 (L): N 120.012 120.012 118.351 1.661 RESID 34 (L): HA 4.140 4.140 4.073 0.067 RESID 34 (L): C 176.382 176.382 178.056 -1.674 RESID 34 (L): CA 55.664 55.664 57.258 -1.594 RESID 34 (L): CB 42.486 42.486 41.929 0.556 RESID 34 (L): H 7.795 7.795 7.537 0.258 RESID 35 (F): N 116.572 116.572 115.234 1.338 RESID 35 (F): HA 4.595 4.595 4.326 0.269 RESID 35 (F): C 174.960 174.960 176.681 -1.721 RESID 35 (F): CA 57.734 57.734 60.362 -2.628 RESID 35 (F): CB 39.289 39.289 39.348 -0.059 RESID 35 (F): H 7.793 7.793 7.756 0.037 RESID 36 (I): N 119.136 119.136 118.571 0.565 RESID 36 (I): HA 4.108 4.108 4.201 -0.093 RESID 36 (I): C 174.975 174.975 176.197 -1.222 RESID 36 (I): CA 60.863 60.863 61.936 -1.073 RESID 36 (I): CB 39.010 39.010 38.906 0.104 RESID 36 (I): H 7.686 7.686 7.493 0.193 RESID 37 (A): N 127.555 127.555 122.709 4.846 RESID 37 (A): HA 4.513 4.513 4.757 -0.244 RESID 37 (A): CA 50.437 50.437 49.585 0.852 RESID 37 (A): CB 18.317 18.317 18.546 -0.229 RESID 37 (A): H 8.169 8.169 7.665 0.504 RESID 38 (P): HA 4.385 4.385 4.223 0.162 RESID 38 (P): C 176.643 176.643 176.045 0.598 RESID 38 (P): CA 62.998 62.998 63.342 -0.344 RESID 38 (P): CB 31.849 31.849 32.236 -0.387 RESID 39 (R): N 121.037 121.037 119.466 1.571 RESID 39 (R): HA 4.277 4.277 4.453 -0.176 RESID 39 (R): C 176.026 176.026 175.626 0.400 RESID 39 (R): CA 55.808 55.808 55.250 0.558 RESID 39 (R): CB 31.178 31.178 31.050 0.128 RESID 39 (R): H 8.311 8.311 8.358 -0.047 RESID 40 (E): N 122.834 122.834 121.388 1.446 RESID 40 (E): HA 4.284 4.284 4.786 -0.502 RESID 40 (E): CA 54.336 54.336 52.675 1.661 RESID 40 (E): CB 29.606 29.606 28.215 1.391 RESID 40 (E): H 8.346 8.346 8.460 -0.114 RESID 41 (P): HA 4.332 4.332 4.118 0.214 RESID 41 (P): C 177.496 177.496 177.135 0.361 RESID 41 (P): CA 63.793 63.793 64.269 -0.476 RESID 41 (P): CB 31.794 31.794 31.771 0.023 RESID 42 (G): N 108.890 108.890 111.503 -2.613 RESID 42 (G): C 173.808 173.808 174.834 -1.026 RESID 42 (G): CA 45.233 45.233 44.730 0.503 RESID 42 (G): H 8.412 8.412 8.386 0.026 RESID 43 (A): N 123.534 123.534 126.942 -3.408 RESID 43 (A): HA 4.297 4.297 4.389 -0.092 RESID 43 (A): C 177.567 177.567 177.271 0.296 RESID 43 (A): CA 52.486 52.486 51.945 0.541 RESID 43 (A): CB 19.425 19.425 17.722 1.703 RESID 43 (A): H 7.929 7.929 7.727 0.202 RESID 44 (V): N 118.351 118.351 119.668 -1.317 RESID 44 (V): HA 4.118 4.118 4.121 -0.003 RESID 44 (V): C 175.647 175.647 175.941 -0.294 RESID 44 (V): CA 62.060 62.060 62.015 0.045 RESID 44 (V): CB 32.901 32.901 33.123 -0.222 RESID 44 (V): H 7.985 7.985 8.355 -0.370 RESID 45 (S): N 119.089 119.089 122.374 -3.285 RESID 45 (S): HA 4.394 4.394 4.308 0.086 RESID 45 (S): C 172.840 172.840 173.859 -1.019 RESID 45 (S): CA 57.993 57.993 59.923 -1.930 RESID 45 (S): CB 64.261 64.261 63.416 0.845 RESID 45 (S): H 8.081 8.081 8.783 -0.702 N HA C CA CB H RESID 3 (K): 1.924 0.214 -0.542 -1.369 -0.209 0.198 RESID 4 (E): 0.538 -0.022 -1.707 -0.302 0.516 -0.170 RESID 5 (L): -0.454 0.196 -0.807 -1.449 0.280 -0.000 RESID 6 (E): 2.170 0.166 -1.798 -0.782 ----- 0.267 RESID 7 (L): -1.277 ----- ----- -0.175 ----- -0.081 RESID 8 (I): 1.367 ----- ----- -0.586 ----- 0.159 RESID 9 (T): -1.144 ----- ----- 0.614 ----- -0.294 RESID 10 (L): -2.235 -0.070 -0.670 -0.174 0.072 0.005 RESID 11 (T): -1.738 0.093 ----- 0.885 ----- -0.022 RESID 12 (V): -0.593 -0.222 -0.486 1.328 ----- 0.111 RESID 13 (G): -2.119 ----- -1.434 0.639 ----- 0.512 RESID 14 (F): -2.508 -0.177 0.222 1.948 -0.339 0.422 RESID 15 (G): -1.246 ----- -1.360 0.536 ----- 0.009 RESID 16 (I): -2.083 -0.169 1.342 0.890 -1.013 0.706 RESID 17 (L): 1.723 -0.029 -0.156 0.288 -0.433 0.496 RESID 18 (I): -1.663 0.163 -0.056 -0.806 -1.024 1.014 RESID 19 (F): 0.329 0.070 -0.728 -0.529 0.199 0.726 RESID 20 (S): -0.861 -0.150 0.282 1.881 ----- 0.433 RESID 21 (L): 1.640 0.044 -0.552 0.284 -0.270 -0.050 RESID 22 (I): 0.511 -0.020 0.545 0.342 -0.001 0.532 RESID 23 (V): -1.261 -0.294 -0.669 0.436 -0.416 0.792 RESID 24 (T): -1.410 0.102 0.403 1.110 ----- -0.679 RESID 25 (Y): -2.185 -0.189 0.382 0.309 0.443 0.450 RESID 26 (C): -1.943 0.077 -0.539 -0.380 0.187 0.357 RESID 27 (I): -4.305 0.282 -0.894 -1.446 0.108 0.443 RESID 28 (N): -0.659 0.098 -1.761 -0.397 2.211 -0.423 RESID 29 (A): -2.921 0.138 -1.616 -1.528 0.621 0.462 RESID 30 (K): -1.345 0.395 -1.133 -3.848 -0.442 -0.121 RESID 31 (A): 2.297 -0.344 -1.913 -0.130 -0.346 0.448 RESID 32 (D): -3.968 -0.092 -1.796 -1.941 -0.258 0.245 RESID 33 (V): -4.139 0.345 -1.845 -2.360 1.085 -0.409 RESID 34 (L): 1.661 0.067 -1.674 -1.594 0.556 0.258 RESID 35 (F): 1.338 0.269 -1.721 -2.628 -0.059 0.037 RESID 36 (I): 0.565 -0.093 -1.222 -1.073 0.104 0.193 RESID 37 (A): 4.846 -0.244 ----- 0.852 -0.229 0.504 RESID 38 (P): ----- 0.162 0.598 -0.344 -0.387 ----- RESID 39 (R): 1.571 -0.176 0.400 0.558 0.128 -0.047 RESID 40 (E): 1.446 -0.502 ----- 1.661 1.391 -0.114 RESID 41 (P): ----- 0.214 0.361 -0.476 0.023 ----- RESID 42 (G): -2.613 ----- -1.026 0.503 ----- 0.026 RESID 43 (A): -3.408 -0.092 0.296 0.541 1.703 0.202 RESID 44 (V): -1.317 -0.003 -0.294 0.045 -0.222 -0.370 RESID 45 (S): -3.285 0.086 -1.019 -1.930 0.845 -0.702 DATA CS_STAT_INFO N RMS: 2.142 ppm Count: 42 Average Difference: 0.661 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 44 Average Difference: -0.009 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 38 Average Difference: 0.655 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 44 Average Difference: 0.250 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 0.710 ppm Count: 33 Average Difference: -0.164 +/- 0.701 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 42 Average Difference: -0.154 +/- 0.382 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 115.993 -0.921 RESID 2 (S): HA 4.322 4.322 4.306 0.016 RESID 2 (S): C 175.102 175.102 176.361 -1.259 RESID 2 (S): CA 58.862 58.862 60.618 -1.756 RESID 2 (S): CB 63.783 63.783 62.420 1.363 RESID 2 (S): H 8.287 8.287 8.407 -0.120 RESID 3 (K): N 122.944 122.944 119.531 3.413 RESID 3 (K): HA 4.223 4.223 4.015 0.208 RESID 3 (K): C 177.259 177.259 178.838 -1.579 RESID 3 (K): CA 57.484 57.484 59.608 -2.124 RESID 3 (K): CB 32.230 32.230 31.856 0.374 RESID 3 (K): H 8.418 8.418 8.457 -0.039 RESID 4 (E): N 119.651 119.651 120.238 -0.587 RESID 4 (E): HA 4.086 4.086 4.132 -0.046 RESID 4 (E): C 177.164 177.164 178.631 -1.467 RESID 4 (E): CA 58.874 58.874 59.299 -0.425 RESID 4 (E): CB 29.407 29.407 29.204 0.203 RESID 4 (E): H 8.583 8.583 8.055 0.528 RESID 5 (L): N 119.754 119.754 119.833 -0.079 RESID 5 (L): HA 4.169 4.169 3.906 0.263 RESID 5 (L): C 178.517 178.517 179.072 -0.555 RESID 5 (L): CA 56.636 56.636 57.937 -1.301 RESID 5 (L): CB 41.930 41.930 41.892 0.038 RESID 5 (L): H 8.069 8.069 8.078 -0.009 RESID 6 (E): N 121.615 121.615 120.025 1.590 RESID 6 (E): HA 4.088 4.088 4.020 0.068 RESID 6 (E): C 177.306 177.306 178.839 -1.533 RESID 6 (E): CA 59.008 59.008 59.453 -0.445 RESID 6 (E): H 8.367 8.367 8.132 0.235 RESID 7 (L): N 119.398 119.398 120.506 -1.108 RESID 7 (L): CA 57.826 57.826 58.426 -0.600 RESID 7 (L): H 8.215 8.215 7.747 0.468 RESID 8 (I): N 120.843 120.843 118.840 2.003 RESID 8 (I): CA 65.302 65.302 64.942 0.360 RESID 8 (I): H 8.518 8.518 7.758 0.760 RESID 9 (T): N 115.829 115.829 117.713 -1.884 RESID 9 (T): CA 67.586 67.586 67.308 0.278 RESID 9 (T): H 7.782 7.782 7.936 -0.154 RESID 10 (L): N 119.886 119.886 121.286 -1.400 RESID 10 (L): HA 3.954 3.954 4.071 -0.117 RESID 10 (L): C 177.875 177.875 178.732 -0.857 RESID 10 (L): CA 58.484 58.484 58.395 0.089 RESID 10 (L): CB 41.962 41.962 41.508 0.454 RESID 10 (L): H 8.086 8.086 7.855 0.231 RESID 11 (T): N 114.351 114.351 116.709 -2.358 RESID 11 (T): HA 4.220 4.220 4.054 0.166 RESID 11 (T): CA 67.939 67.939 67.169 0.770 RESID 11 (T): H 8.033 8.033 7.937 0.096 RESID 12 (V): N 120.398 120.398 120.866 -0.468 RESID 12 (V): HA 3.568 3.568 3.622 -0.054 RESID 12 (V): C 177.733 177.733 178.082 -0.349 RESID 12 (V): CA 67.141 67.141 66.876 0.265 RESID 12 (V): H 8.263 8.263 8.584 -0.321 RESID 13 (G): N 106.524 106.524 108.127 -1.603 RESID 13 (G): C 174.414 174.414 175.736 -1.322 RESID 13 (G): CA 47.836 47.836 47.071 0.765 RESID 13 (G): H 8.563 8.563 7.901 0.662 RESID 14 (F): N 120.589 120.589 123.154 -2.565 RESID 14 (F): HA 4.210 4.210 4.385 -0.175 RESID 14 (F): C 177.591 177.591 177.269 0.322 RESID 14 (F): CA 61.702 61.702 59.820 1.882 RESID 14 (F): CB 38.916 38.916 39.291 -0.374 RESID 14 (F): H 8.678 8.678 8.550 0.128 RESID 15 (G): N 106.691 106.691 108.076 -1.385 RESID 15 (G): C 174.533 174.533 175.814 -1.281 RESID 15 (G): CA 47.707 47.707 47.150 0.557 RESID 15 (G): H 8.582 8.582 8.681 -0.099 RESID 16 (I): N 120.894 120.894 122.727 -1.833 RESID 16 (I): HA 3.640 3.640 3.802 -0.162 RESID 16 (I): C 178.658 178.658 177.471 1.187 RESID 16 (I): CA 65.430 65.430 64.484 0.946 RESID 16 (I): CB 37.188 37.188 38.166 -0.978 RESID 16 (I): H 8.599 8.599 7.816 0.782 RESID 17 (L): N 123.149 123.149 121.281 1.868 RESID 17 (L): HA 3.960 3.960 3.987 -0.027 RESID 17 (L): C 178.207 178.207 178.551 -0.344 RESID 17 (L): CA 58.861 58.861 58.688 0.173 RESID 17 (L): CB 41.613 41.613 41.847 -0.234 RESID 17 (L): H 8.206 8.206 7.696 0.510 RESID 18 (I): N 117.975 117.975 118.996 -1.021 RESID 18 (I): HA 3.562 3.562 3.492 0.070 RESID 18 (I): C 177.738 177.738 178.129 -0.391 RESID 18 (I): CA 64.569 64.569 64.738 -0.169 RESID 18 (I): CB 36.512 36.512 36.855 -0.343 RESID 18 (I): H 8.455 8.455 7.465 0.990 RESID 19 (F): N 119.303 119.303 120.583 -1.280 RESID 19 (F): HA 4.069 4.069 4.040 0.029 RESID 19 (F): C 177.069 177.069 177.526 -0.457 RESID 19 (F): CA 61.951 61.951 61.513 0.438 RESID 19 (F): CB 39.118 39.118 38.950 0.168 RESID 19 (F): H 8.609 8.609 7.870 0.739 RESID 20 (S): N 114.834 114.834 116.493 -1.659 RESID 20 (S): HA 4.010 4.010 3.934 0.076 RESID 20 (S): C 176.951 176.951 176.328 0.623 RESID 20 (S): CA 63.441 63.441 61.617 1.824 RESID 20 (S): H 8.571 8.571 8.077 0.494 RESID 21 (L): N 124.956 124.956 123.405 1.551 RESID 21 (L): HA 4.052 4.052 3.972 0.080 RESID 21 (L): C 178.041 178.041 178.201 -0.160 RESID 21 (L): CA 58.331 58.331 58.241 0.090 RESID 21 (L): CB 41.771 41.771 42.058 -0.287 RESID 21 (L): H 8.193 8.193 8.302 -0.109 RESID 22 (I): N 119.365 119.365 118.669 0.696 RESID 22 (I): HA 3.602 3.602 3.580 0.022 RESID 22 (I): C 178.539 178.539 177.786 0.753 RESID 22 (I): CA 65.963 65.963 65.473 0.490 RESID 22 (I): CB 37.864 37.864 37.727 0.137 RESID 22 (I): H 8.131 8.131 7.492 0.639 RESID 23 (V): N 119.397 119.397 121.139 -1.742 RESID 23 (V): HA 3.342 3.342 3.383 -0.041 RESID 23 (V): C 177.330 177.330 177.981 -0.651 RESID 23 (V): CA 67.683 67.683 67.274 0.409 RESID 23 (V): CB 31.371 31.371 31.346 0.025 RESID 23 (V): H 8.440 8.440 7.345 1.095 RESID 24 (T): N 114.854 114.854 116.375 -1.521 RESID 24 (T): HA 4.172 4.172 3.906 0.266 RESID 24 (T): C 176.382 176.382 176.341 0.041 RESID 24 (T): CA 68.010 68.010 66.842 1.168 RESID 24 (T): H 7.969 7.969 8.057 -0.088 RESID 25 (Y): N 121.421 121.421 124.091 -2.670 RESID 25 (Y): HA 4.010 4.010 4.092 -0.082 RESID 25 (Y): C 177.425 177.425 177.248 0.177 RESID 25 (Y): CA 62.436 62.436 62.349 0.087 RESID 25 (Y): CB 38.766 38.766 38.093 0.673 RESID 25 (Y): H 8.364 8.364 7.916 0.448 RESID 26 (C): N 116.170 116.170 117.817 -1.647 RESID 26 (C): HA 3.939 3.939 3.967 -0.028 RESID 26 (C): C 176.335 176.335 177.285 -0.950 RESID 26 (C): CA 64.243 64.243 63.271 0.972 RESID 26 (C): CB 27.470 27.470 26.279 1.191 RESID 26 (C): H 8.323 8.323 8.227 0.096 RESID 27 (I): N 116.693 116.693 120.991 -4.298 RESID 27 (I): HA 3.796 3.796 3.635 0.161 RESID 27 (I): C 176.737 176.737 177.903 -1.166 RESID 27 (I): CA 64.107 64.107 63.810 0.297 RESID 27 (I): CB 37.875 37.875 36.825 1.050 RESID 27 (I): H 8.259 8.259 7.683 0.576 RESID 28 (N): N 117.531 117.531 118.868 -1.337 RESID 28 (N): HA 4.429 4.429 4.239 0.190 RESID 28 (N): C 175.766 175.766 177.713 -1.947 RESID 28 (N): CA 55.852 55.852 56.359 -0.507 RESID 28 (N): CB 39.764 39.764 38.440 1.324 RESID 28 (N): H 7.853 7.853 8.382 -0.529 RESID 29 (A): N 120.505 120.505 122.486 -1.981 RESID 29 (A): HA 4.118 4.118 3.865 0.253 RESID 29 (A): C 177.638 177.638 179.149 -1.511 RESID 29 (A): CA 53.303 53.303 55.009 -1.706 RESID 29 (A): CB 18.985 18.985 18.200 0.785 RESID 29 (A): H 8.050 8.050 7.993 0.057 RESID 30 (K): N 116.476 116.476 117.822 -1.346 RESID 30 (K): HA 4.327 4.327 3.988 0.339 RESID 30 (K): C 176.192 176.192 178.485 -2.293 RESID 30 (K): CA 55.493 55.493 59.064 -3.571 RESID 30 (K): CB 31.831 31.831 32.359 -0.528 RESID 30 (K): H 7.771 7.771 7.631 0.140 RESID 31 (A): N 122.457 122.457 120.601 1.856 RESID 31 (A): HA 4.129 4.129 4.404 -0.275 RESID 31 (A): C 177.401 177.401 179.058 -1.657 RESID 31 (A): CA 53.738 53.738 54.363 -0.625 RESID 31 (A): CB 19.262 19.262 19.038 0.224 RESID 31 (A): H 7.924 7.924 7.907 0.017 RESID 32 (D): N 116.883 116.883 119.549 -2.666 RESID 32 (D): HA 4.425 4.425 4.611 -0.186 RESID 32 (D): C 176.690 176.690 178.029 -1.339 RESID 32 (D): CA 55.303 55.303 57.029 -1.726 RESID 32 (D): CB 40.220 40.220 41.288 -1.068 RESID 32 (D): H 8.401 8.401 7.801 0.600 RESID 33 (V): N 116.175 116.175 119.595 -3.420 RESID 33 (V): HA 4.082 4.082 3.753 0.329 RESID 33 (V): C 175.552 175.552 176.845 -1.293 RESID 33 (V): CA 62.761 62.761 65.459 -2.698 RESID 33 (V): CB 32.406 32.406 31.776 0.630 RESID 33 (V): H 7.665 7.665 7.771 -0.106 RESID 34 (L): N 120.012 120.012 118.171 1.841 RESID 34 (L): HA 4.140 4.140 4.216 -0.076 RESID 34 (L): C 176.382 176.382 177.836 -1.454 RESID 34 (L): CA 55.664 55.664 56.144 -0.480 RESID 34 (L): CB 42.486 42.486 42.341 0.145 RESID 34 (L): H 7.795 7.795 7.492 0.303 RESID 35 (F): N 116.572 116.572 116.250 0.322 RESID 35 (F): HA 4.595 4.595 4.469 0.126 RESID 35 (F): C 174.960 174.960 176.622 -1.662 RESID 35 (F): CA 57.734 57.734 58.931 -1.197 RESID 35 (F): CB 39.289 39.289 37.567 1.722 RESID 35 (F): H 7.793 7.793 7.497 0.296 RESID 36 (I): N 119.136 119.136 118.640 0.496 RESID 36 (I): HA 4.108 4.108 3.846 0.262 RESID 36 (I): C 174.975 174.975 177.039 -2.064 RESID 36 (I): CA 60.863 60.863 63.363 -2.500 RESID 36 (I): CB 39.010 39.010 38.064 0.946 RESID 36 (I): H 7.686 7.686 7.059 0.627 RESID 37 (A): N 127.555 127.555 121.266 6.289 RESID 37 (A): HA 4.513 4.513 4.404 0.109 RESID 37 (A): CA 50.437 50.437 50.394 0.043 RESID 37 (A): CB 18.317 18.317 18.093 0.224 RESID 37 (A): H 8.169 8.169 8.016 0.153 RESID 38 (P): HA 4.385 4.385 4.286 0.099 RESID 38 (P): C 176.643 176.643 175.961 0.682 RESID 38 (P): CA 62.998 62.998 63.366 -0.368 RESID 38 (P): CB 31.849 31.849 32.332 -0.483 RESID 39 (R): N 121.037 121.037 120.579 0.458 RESID 39 (R): HA 4.277 4.277 4.563 -0.286 RESID 39 (R): C 176.026 176.026 175.943 0.083 RESID 39 (R): CA 55.808 55.808 55.764 0.044 RESID 39 (R): CB 31.178 31.178 31.097 0.081 RESID 39 (R): H 8.311 8.311 8.350 -0.039 RESID 40 (E): N 122.834 122.834 123.152 -0.318 RESID 40 (E): HA 4.284 4.284 4.619 -0.335 RESID 40 (E): CA 54.336 54.336 54.248 0.088 RESID 40 (E): CB 29.606 29.606 30.251 -0.645 RESID 40 (E): H 8.346 8.346 8.676 -0.330 RESID 41 (P): HA 4.332 4.332 4.363 -0.031 RESID 41 (P): C 177.496 177.496 177.104 0.392 RESID 41 (P): CA 63.793 63.793 63.307 0.486 RESID 41 (P): CB 31.794 31.794 32.240 -0.446 RESID 42 (G): N 108.890 108.890 109.076 -0.186 RESID 42 (G): C 173.808 173.808 174.389 -0.581 RESID 42 (G): CA 45.233 45.233 45.046 0.187 RESID 42 (G): H 8.412 8.412 8.680 -0.268 RESID 43 (A): N 123.534 123.534 122.352 1.182 RESID 43 (A): HA 4.297 4.297 4.316 -0.019 RESID 43 (A): C 177.567 177.567 176.449 1.118 RESID 43 (A): CA 52.486 52.486 51.891 0.595 RESID 43 (A): CB 19.425 19.425 19.679 -0.254 RESID 43 (A): H 7.929 7.929 8.051 -0.122 RESID 44 (V): N 118.351 118.351 121.433 -3.082 RESID 44 (V): HA 4.118 4.118 4.184 -0.066 RESID 44 (V): C 175.647 175.647 175.584 0.063 RESID 44 (V): CA 62.060 62.060 61.542 0.518 RESID 44 (V): CB 32.901 32.901 32.474 0.427 RESID 44 (V): H 7.985 7.985 7.878 0.107 RESID 45 (S): N 119.089 119.089 122.473 -3.384 RESID 45 (S): HA 4.394 4.394 4.430 -0.036 RESID 45 (S): C 172.840 172.840 173.605 -0.765 RESID 45 (S): CA 57.993 57.993 57.921 0.072 RESID 45 (S): CB 64.261 64.261 63.747 0.514 RESID 45 (S): H 8.081 8.081 8.358 -0.277 N HA C CA CB H RESID 3 (K): 3.413 0.208 -1.579 -2.124 0.374 -0.039 RESID 4 (E): -0.587 -0.046 -1.467 -0.425 0.203 0.528 RESID 5 (L): -0.079 0.263 -0.555 -1.301 0.038 -0.009 RESID 6 (E): 1.590 0.068 -1.533 -0.445 ----- 0.235 RESID 7 (L): -1.108 ----- ----- -0.600 ----- 0.468 RESID 8 (I): 2.003 ----- ----- 0.360 ----- 0.760 RESID 9 (T): -1.884 ----- ----- 0.278 ----- -0.154 RESID 10 (L): -1.400 -0.117 -0.857 0.089 0.454 0.231 RESID 11 (T): -2.358 0.166 ----- 0.770 ----- 0.096 RESID 12 (V): -0.468 -0.054 -0.349 0.265 ----- -0.321 RESID 13 (G): -1.603 ----- -1.322 0.765 ----- 0.662 RESID 14 (F): -2.565 -0.175 0.322 1.882 -0.374 0.128 RESID 15 (G): -1.385 ----- -1.281 0.557 ----- -0.099 RESID 16 (I): -1.833 -0.162 1.187 0.946 -0.978 0.782 RESID 17 (L): 1.868 -0.027 -0.344 0.173 -0.234 0.510 RESID 18 (I): -1.021 0.070 -0.391 -0.169 -0.343 0.990 RESID 19 (F): -1.280 0.029 -0.457 0.438 0.168 0.739 RESID 20 (S): -1.659 0.076 0.623 1.824 ----- 0.494 RESID 21 (L): 1.551 0.080 -0.160 0.090 -0.287 -0.109 RESID 22 (I): 0.696 0.022 0.753 0.490 0.137 0.639 RESID 23 (V): -1.742 -0.041 -0.651 0.409 0.025 1.095 RESID 24 (T): -1.521 0.266 0.041 1.168 ----- -0.088 RESID 25 (Y): -2.670 -0.082 0.177 0.087 0.673 0.448 RESID 26 (C): -1.647 -0.028 -0.950 0.972 1.191 0.096 RESID 27 (I): -4.298 0.161 -1.166 0.297 1.050 0.576 RESID 28 (N): -1.337 0.190 -1.947 -0.507 1.324 -0.529 RESID 29 (A): -1.981 0.253 -1.511 -1.706 0.785 0.057 RESID 30 (K): -1.346 0.339 -2.293 -3.571 -0.528 0.140 RESID 31 (A): 1.856 -0.275 -1.657 -0.625 0.224 0.017 RESID 32 (D): -2.666 -0.186 -1.339 -1.726 -1.068 0.600 RESID 33 (V): -3.420 0.329 -1.293 -2.698 0.630 -0.106 RESID 34 (L): 1.841 -0.076 -1.454 -0.480 0.145 0.303 RESID 35 (F): 0.322 0.126 -1.662 -1.197 1.722 0.296 RESID 36 (I): 0.496 0.262 -2.064 -2.500 0.946 0.627 RESID 37 (A): 6.289 0.109 ----- 0.043 0.224 0.153 RESID 38 (P): ----- 0.099 0.682 -0.368 -0.483 ----- RESID 39 (R): 0.458 -0.286 0.083 0.044 0.081 -0.039 RESID 40 (E): -0.318 -0.335 ----- 0.088 -0.645 -0.330 RESID 41 (P): ----- -0.031 0.392 0.486 -0.446 ----- RESID 42 (G): -0.186 ----- -0.581 0.187 ----- -0.268 RESID 43 (A): 1.182 -0.019 1.118 0.595 -0.254 -0.122 RESID 44 (V): -3.082 -0.066 0.063 0.518 0.427 0.107 RESID 45 (S): -3.384 -0.036 -0.765 0.072 0.514 -0.277 DATA CS_STAT_INFO N RMS: 2.113 ppm Count: 42 Average Difference: 0.623 +/- 2.044 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 44 Average Difference: -0.030 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 38 Average Difference: 0.670 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 44 Average Difference: 0.189 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 0.700 ppm Count: 33 Average Difference: -0.214 +/- 0.676 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 42 Average Difference: -0.218 +/- 0.388 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 116.338 -1.266 RESID 2 (S): HA 4.322 4.322 4.232 0.090 RESID 2 (S): C 175.102 175.102 176.150 -1.048 RESID 2 (S): CA 58.862 58.862 61.005 -2.143 RESID 2 (S): CB 63.783 63.783 62.990 0.793 RESID 2 (S): H 8.287 8.287 8.662 -0.375 RESID 3 (K): N 122.944 122.944 119.726 3.218 RESID 3 (K): HA 4.223 4.223 4.158 0.065 RESID 3 (K): C 177.259 177.259 178.521 -1.262 RESID 3 (K): CA 57.484 57.484 58.850 -1.366 RESID 3 (K): CB 32.230 32.230 32.047 0.183 RESID 3 (K): H 8.418 8.418 8.358 0.060 RESID 4 (E): N 119.651 119.651 120.352 -0.701 RESID 4 (E): HA 4.086 4.086 4.151 -0.065 RESID 4 (E): C 177.164 177.164 178.484 -1.320 RESID 4 (E): CA 58.874 58.874 58.983 -0.109 RESID 4 (E): CB 29.407 29.407 29.264 0.143 RESID 4 (E): H 8.583 8.583 8.041 0.542 RESID 5 (L): N 119.754 119.754 119.727 0.027 RESID 5 (L): HA 4.169 4.169 3.928 0.241 RESID 5 (L): C 178.517 178.517 179.366 -0.849 RESID 5 (L): CA 56.636 56.636 57.987 -1.351 RESID 5 (L): CB 41.930 41.930 41.793 0.137 RESID 5 (L): H 8.069 8.069 7.774 0.295 RESID 6 (E): N 121.615 121.615 119.524 2.091 RESID 6 (E): HA 4.088 4.088 4.107 -0.019 RESID 6 (E): C 177.306 177.306 178.897 -1.591 RESID 6 (E): CA 59.008 59.008 59.217 -0.209 RESID 6 (E): H 8.367 8.367 7.848 0.519 RESID 7 (L): N 119.398 119.398 121.449 -2.051 RESID 7 (L): CA 57.826 57.826 58.305 -0.479 RESID 7 (L): H 8.215 8.215 7.533 0.682 RESID 8 (I): N 120.843 120.843 119.213 1.630 RESID 8 (I): CA 65.302 65.302 65.929 -0.627 RESID 8 (I): H 8.518 8.518 7.904 0.614 RESID 9 (T): N 115.829 115.829 116.812 -0.983 RESID 9 (T): CA 67.586 67.586 67.089 0.497 RESID 9 (T): H 7.782 7.782 7.747 0.035 RESID 10 (L): N 119.886 119.886 121.478 -1.592 RESID 10 (L): HA 3.954 3.954 4.120 -0.166 RESID 10 (L): C 177.875 177.875 178.736 -0.861 RESID 10 (L): CA 58.484 58.484 58.091 0.393 RESID 10 (L): CB 41.962 41.962 41.152 0.810 RESID 10 (L): H 8.086 8.086 8.282 -0.196 RESID 11 (T): N 114.351 114.351 116.895 -2.544 RESID 11 (T): HA 4.220 4.220 3.967 0.253 RESID 11 (T): CA 67.939 67.939 67.512 0.427 RESID 11 (T): H 8.033 8.033 7.930 0.103 RESID 12 (V): N 120.398 120.398 121.126 -0.728 RESID 12 (V): HA 3.568 3.568 3.631 -0.063 RESID 12 (V): C 177.733 177.733 178.044 -0.311 RESID 12 (V): CA 67.141 67.141 66.966 0.175 RESID 12 (V): H 8.263 8.263 8.217 0.046 RESID 13 (G): N 106.524 106.524 108.301 -1.777 RESID 13 (G): C 174.414 174.414 175.762 -1.348 RESID 13 (G): CA 47.836 47.836 47.138 0.698 RESID 13 (G): H 8.563 8.563 7.822 0.741 RESID 14 (F): N 120.589 120.589 122.954 -2.365 RESID 14 (F): HA 4.210 4.210 4.373 -0.163 RESID 14 (F): C 177.591 177.591 177.265 0.326 RESID 14 (F): CA 61.702 61.702 60.340 1.363 RESID 14 (F): CB 38.916 38.916 39.382 -0.466 RESID 14 (F): H 8.678 8.678 8.416 0.262 RESID 15 (G): N 106.691 106.691 108.197 -1.506 RESID 15 (G): C 174.533 174.533 175.811 -1.278 RESID 15 (G): CA 47.707 47.707 47.214 0.493 RESID 15 (G): H 8.582 8.582 8.593 -0.011 RESID 16 (I): N 120.894 120.894 122.859 -1.965 RESID 16 (I): HA 3.640 3.640 3.799 -0.159 RESID 16 (I): C 178.658 178.658 177.537 1.121 RESID 16 (I): CA 65.430 65.430 64.773 0.657 RESID 16 (I): CB 37.188 37.188 38.028 -0.840 RESID 16 (I): H 8.599 8.599 8.113 0.486 RESID 17 (L): N 123.149 123.149 121.802 1.347 RESID 17 (L): HA 3.960 3.960 4.096 -0.136 RESID 17 (L): C 178.207 178.207 179.436 -1.229 RESID 17 (L): CA 58.861 58.861 57.814 1.047 RESID 17 (L): CB 41.613 41.613 40.983 0.630 RESID 17 (L): H 8.206 8.206 7.676 0.530 RESID 18 (I): N 117.975 117.975 119.348 -1.373 RESID 18 (I): HA 3.562 3.562 3.518 0.044 RESID 18 (I): C 177.738 177.738 178.301 -0.563 RESID 18 (I): CA 64.569 64.569 64.811 -0.242 RESID 18 (I): CB 36.512 36.512 36.895 -0.383 RESID 18 (I): H 8.455 8.455 7.499 0.956 RESID 19 (F): N 119.303 119.303 120.944 -1.641 RESID 19 (F): HA 4.069 4.069 4.025 0.044 RESID 19 (F): C 177.069 177.069 177.134 -0.065 RESID 19 (F): CA 61.951 61.951 62.326 -0.375 RESID 19 (F): CB 39.118 39.118 39.132 -0.014 RESID 19 (F): H 8.609 8.609 8.113 0.496 RESID 20 (S): N 114.834 114.834 116.067 -1.233 RESID 20 (S): HA 4.010 4.010 4.133 -0.123 RESID 20 (S): C 176.951 176.951 176.425 0.526 RESID 20 (S): CA 63.441 63.441 61.715 1.726 RESID 20 (S): H 8.571 8.571 8.336 0.235 RESID 21 (L): N 124.956 124.956 123.367 1.589 RESID 21 (L): HA 4.052 4.052 3.977 0.075 RESID 21 (L): C 178.041 178.041 178.532 -0.491 RESID 21 (L): CA 58.331 58.331 58.291 0.040 RESID 21 (L): CB 41.771 41.771 41.928 -0.157 RESID 21 (L): H 8.193 8.193 8.227 -0.034 RESID 22 (I): N 119.365 119.365 118.492 0.873 RESID 22 (I): HA 3.602 3.602 3.569 0.033 RESID 22 (I): C 178.539 178.539 177.847 0.692 RESID 22 (I): CA 65.963 65.963 65.314 0.649 RESID 22 (I): CB 37.864 37.864 37.554 0.310 RESID 22 (I): H 8.131 8.131 7.653 0.478 RESID 23 (V): N 119.397 119.397 120.372 -0.975 RESID 23 (V): HA 3.342 3.342 3.548 -0.206 RESID 23 (V): C 177.330 177.330 178.208 -0.878 RESID 23 (V): CA 67.683 67.683 66.590 1.093 RESID 23 (V): CB 31.371 31.371 31.081 0.290 RESID 23 (V): H 8.440 8.440 7.407 1.033 RESID 24 (T): N 114.854 114.854 117.078 -2.224 RESID 24 (T): HA 4.172 4.172 3.913 0.259 RESID 24 (T): C 176.382 176.382 176.540 -0.158 RESID 24 (T): CA 68.010 68.010 67.394 0.616 RESID 24 (T): H 7.969 7.969 8.552 -0.583 RESID 25 (Y): N 121.421 121.421 123.339 -1.918 RESID 25 (Y): HA 4.010 4.010 4.173 -0.163 RESID 25 (Y): C 177.425 177.425 177.061 0.364 RESID 25 (Y): CA 62.436 62.436 62.172 0.265 RESID 25 (Y): CB 38.766 38.766 38.321 0.445 RESID 25 (Y): H 8.364 8.364 8.061 0.303 RESID 26 (C): N 116.170 116.170 117.764 -1.594 RESID 26 (C): HA 3.939 3.939 4.057 -0.118 RESID 26 (C): C 176.335 176.335 177.347 -1.012 RESID 26 (C): CA 64.243 64.243 64.989 -0.746 RESID 26 (C): CB 27.470 27.470 27.304 0.166 RESID 26 (C): H 8.323 8.323 7.990 0.333 RESID 27 (I): N 116.693 116.693 121.295 -4.602 RESID 27 (I): HA 3.796 3.796 3.535 0.261 RESID 27 (I): C 176.737 176.737 177.374 -0.637 RESID 27 (I): CA 64.107 64.107 65.546 -1.439 RESID 27 (I): CB 37.875 37.875 37.773 0.102 RESID 27 (I): H 8.259 8.259 7.962 0.297 RESID 28 (N): N 117.531 117.531 118.518 -0.987 RESID 28 (N): HA 4.429 4.429 4.254 0.175 RESID 28 (N): C 175.766 175.766 177.366 -1.600 RESID 28 (N): CA 55.852 55.852 56.254 -0.402 RESID 28 (N): CB 39.764 39.764 38.412 1.352 RESID 28 (N): H 7.853 7.853 8.189 -0.336 RESID 29 (A): N 120.505 120.505 122.450 -1.945 RESID 29 (A): HA 4.118 4.118 3.982 0.136 RESID 29 (A): C 177.638 177.638 179.279 -1.641 RESID 29 (A): CA 53.303 53.303 55.039 -1.736 RESID 29 (A): CB 18.985 18.985 18.265 0.720 RESID 29 (A): H 8.050 8.050 7.588 0.462 RESID 30 (K): N 116.476 116.476 117.652 -1.176 RESID 30 (K): HA 4.327 4.327 4.047 0.280 RESID 30 (K): C 176.192 176.192 178.271 -2.079 RESID 30 (K): CA 55.493 55.493 58.912 -3.419 RESID 30 (K): CB 31.831 31.831 32.342 -0.511 RESID 30 (K): H 7.771 7.771 7.709 0.062 RESID 31 (A): N 122.457 122.457 120.635 1.822 RESID 31 (A): HA 4.129 4.129 4.491 -0.362 RESID 31 (A): C 177.401 177.401 179.031 -1.630 RESID 31 (A): CA 53.738 53.738 54.297 -0.559 RESID 31 (A): CB 19.262 19.262 19.251 0.011 RESID 31 (A): H 7.924 7.924 7.907 0.017 RESID 32 (D): N 116.883 116.883 119.382 -2.499 RESID 32 (D): HA 4.425 4.425 4.646 -0.221 RESID 32 (D): C 176.690 176.690 177.797 -1.107 RESID 32 (D): CA 55.303 55.303 56.852 -1.549 RESID 32 (D): CB 40.220 40.220 40.623 -0.403 RESID 32 (D): H 8.401 8.401 7.833 0.568 RESID 33 (V): N 116.175 116.175 119.097 -2.922 RESID 33 (V): HA 4.082 4.082 3.826 0.256 RESID 33 (V): C 175.552 175.552 176.761 -1.209 RESID 33 (V): CA 62.761 62.761 64.581 -1.820 RESID 33 (V): CB 32.406 32.406 31.615 0.791 RESID 33 (V): H 7.665 7.665 7.759 -0.094 RESID 34 (L): N 120.012 120.012 118.192 1.820 RESID 34 (L): HA 4.140 4.140 4.294 -0.154 RESID 34 (L): C 176.382 176.382 177.854 -1.472 RESID 34 (L): CA 55.664 55.664 56.587 -0.923 RESID 34 (L): CB 42.486 42.486 42.648 -0.161 RESID 34 (L): H 7.795 7.795 7.438 0.357 RESID 35 (F): N 116.572 116.572 116.687 -0.115 RESID 35 (F): HA 4.595 4.595 4.408 0.187 RESID 35 (F): C 174.960 174.960 176.452 -1.492 RESID 35 (F): CA 57.734 57.734 59.126 -1.392 RESID 35 (F): CB 39.289 39.289 37.757 1.532 RESID 35 (F): H 7.793 7.793 7.623 0.170 RESID 36 (I): N 119.136 119.136 118.732 0.404 RESID 36 (I): HA 4.108 4.108 3.948 0.160 RESID 36 (I): C 174.975 174.975 176.918 -1.943 RESID 36 (I): CA 60.863 60.863 63.042 -2.179 RESID 36 (I): CB 39.010 39.010 37.968 1.042 RESID 36 (I): H 7.686 7.686 7.419 0.267 RESID 37 (A): N 127.555 127.555 122.347 5.208 RESID 37 (A): HA 4.513 4.513 4.596 -0.083 RESID 37 (A): CA 50.437 50.437 50.334 0.103 RESID 37 (A): CB 18.317 18.317 18.868 -0.551 RESID 37 (A): H 8.169 8.169 8.107 0.062 RESID 38 (P): HA 4.385 4.385 4.604 -0.219 RESID 38 (P): C 176.643 176.643 176.112 0.531 RESID 38 (P): CA 62.998 62.998 62.715 0.283 RESID 38 (P): CB 31.849 31.849 32.641 -0.792 RESID 39 (R): N 121.037 121.037 121.023 0.014 RESID 39 (R): HA 4.277 4.277 4.665 -0.388 RESID 39 (R): C 176.026 176.026 175.294 0.732 RESID 39 (R): CA 55.808 55.808 55.647 0.161 RESID 39 (R): CB 31.178 31.178 31.254 -0.076 RESID 39 (R): H 8.311 8.311 8.540 -0.229 RESID 40 (E): N 122.834 122.834 123.298 -0.464 RESID 40 (E): HA 4.284 4.284 4.806 -0.522 RESID 40 (E): CA 54.336 54.336 52.919 1.417 RESID 40 (E): CB 29.606 29.606 29.231 0.375 RESID 40 (E): H 8.346 8.346 8.622 -0.276 RESID 41 (P): HA 4.332 4.332 4.357 -0.025 RESID 41 (P): C 177.496 177.496 177.187 0.309 RESID 41 (P): CA 63.793 63.793 63.634 0.159 RESID 41 (P): CB 31.794 31.794 30.832 0.962 RESID 42 (G): N 108.890 108.890 113.252 -4.362 RESID 42 (G): C 173.808 173.808 174.159 -0.351 RESID 42 (G): CA 45.233 45.233 44.610 0.623 RESID 42 (G): H 8.412 8.412 8.724 -0.312 RESID 43 (A): N 123.534 123.534 123.752 -0.218 RESID 43 (A): HA 4.297 4.297 4.115 0.182 RESID 43 (A): C 177.567 177.567 177.421 0.146 RESID 43 (A): CA 52.486 52.486 52.874 -0.388 RESID 43 (A): CB 19.425 19.425 19.306 0.119 RESID 43 (A): H 7.929 7.929 7.395 0.534 RESID 44 (V): N 118.351 118.351 121.860 -3.509 RESID 44 (V): HA 4.118 4.118 4.017 0.101 RESID 44 (V): C 175.647 175.647 176.236 -0.589 RESID 44 (V): CA 62.060 62.060 63.206 -1.146 RESID 44 (V): CB 32.901 32.901 31.215 1.686 RESID 44 (V): H 7.985 7.985 8.198 -0.213 RESID 45 (S): N 119.089 119.089 121.973 -2.884 RESID 45 (S): HA 4.394 4.394 4.661 -0.267 RESID 45 (S): C 172.840 172.840 173.499 -0.659 RESID 45 (S): CA 57.993 57.993 57.752 0.241 RESID 45 (S): CB 64.261 64.261 64.234 0.027 RESID 45 (S): H 8.081 8.081 8.338 -0.257 N HA C CA CB H RESID 3 (K): 3.218 0.065 -1.262 -1.366 0.183 0.060 RESID 4 (E): -0.701 -0.065 -1.320 -0.109 0.143 0.542 RESID 5 (L): 0.027 0.241 -0.849 -1.351 0.137 0.295 RESID 6 (E): 2.091 -0.019 -1.591 -0.209 ----- 0.519 RESID 7 (L): -2.051 ----- ----- -0.479 ----- 0.682 RESID 8 (I): 1.630 ----- ----- -0.627 ----- 0.614 RESID 9 (T): -0.983 ----- ----- 0.497 ----- 0.035 RESID 10 (L): -1.592 -0.166 -0.861 0.393 0.810 -0.196 RESID 11 (T): -2.544 0.253 ----- 0.427 ----- 0.103 RESID 12 (V): -0.728 -0.063 -0.311 0.175 ----- 0.046 RESID 13 (G): -1.777 ----- -1.348 0.698 ----- 0.741 RESID 14 (F): -2.365 -0.163 0.326 1.363 -0.466 0.262 RESID 15 (G): -1.506 ----- -1.278 0.493 ----- -0.011 RESID 16 (I): -1.965 -0.159 1.121 0.657 -0.840 0.486 RESID 17 (L): 1.347 -0.136 -1.229 1.047 0.630 0.530 RESID 18 (I): -1.373 0.044 -0.563 -0.242 -0.383 0.956 RESID 19 (F): -1.641 0.044 -0.065 -0.375 -0.014 0.496 RESID 20 (S): -1.233 -0.123 0.526 1.726 ----- 0.235 RESID 21 (L): 1.589 0.075 -0.491 0.040 -0.157 -0.034 RESID 22 (I): 0.873 0.033 0.692 0.649 0.310 0.478 RESID 23 (V): -0.975 -0.206 -0.878 1.093 0.290 1.033 RESID 24 (T): -2.224 0.259 -0.158 0.616 ----- -0.583 RESID 25 (Y): -1.918 -0.163 0.364 0.265 0.445 0.303 RESID 26 (C): -1.594 -0.118 -1.012 -0.746 0.166 0.333 RESID 27 (I): -4.602 0.261 -0.637 -1.439 0.102 0.297 RESID 28 (N): -0.987 0.175 -1.600 -0.402 1.352 -0.336 RESID 29 (A): -1.945 0.136 -1.641 -1.736 0.720 0.462 RESID 30 (K): -1.176 0.280 -2.079 -3.419 -0.511 0.062 RESID 31 (A): 1.822 -0.362 -1.630 -0.559 0.011 0.017 RESID 32 (D): -2.499 -0.221 -1.107 -1.549 -0.403 0.568 RESID 33 (V): -2.922 0.256 -1.209 -1.820 0.791 -0.094 RESID 34 (L): 1.820 -0.154 -1.472 -0.923 -0.161 0.357 RESID 35 (F): -0.115 0.187 -1.492 -1.392 1.532 0.170 RESID 36 (I): 0.404 0.160 -1.943 -2.179 1.042 0.267 RESID 37 (A): 5.208 -0.083 ----- 0.103 -0.551 0.062 RESID 38 (P): ----- -0.219 0.531 0.283 -0.792 ----- RESID 39 (R): 0.014 -0.388 0.732 0.161 -0.076 -0.229 RESID 40 (E): -0.464 -0.522 ----- 1.417 0.375 -0.276 RESID 41 (P): ----- -0.025 0.309 0.159 0.962 ----- RESID 42 (G): -4.362 ----- -0.351 0.623 ----- -0.312 RESID 43 (A): -0.218 0.182 0.146 -0.388 0.119 0.534 RESID 44 (V): -3.509 0.101 -0.589 -1.146 1.686 -0.213 RESID 45 (S): -2.884 -0.267 -0.659 0.241 0.027 -0.257 DATA CS_STAT_INFO N RMS: 2.118 ppm Count: 42 Average Difference: 0.811 +/- 1.980 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 44 Average Difference: 0.018 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 38 Average Difference: 0.682 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 44 Average Difference: 0.261 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 0.674 ppm Count: 33 Average Difference: -0.251 +/- 0.635 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 42 Average Difference: -0.205 +/- 0.373 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 115.632 -0.560 RESID 2 (S): HA 4.322 4.322 4.246 0.076 RESID 2 (S): C 175.102 175.102 175.851 -0.749 RESID 2 (S): CA 58.862 58.862 59.657 -0.795 RESID 2 (S): CB 63.783 63.783 62.855 0.928 RESID 2 (S): H 8.287 8.287 8.597 -0.310 RESID 3 (K): N 122.944 122.944 121.559 1.385 RESID 3 (K): HA 4.223 4.223 4.057 0.166 RESID 3 (K): C 177.259 177.259 178.921 -1.662 RESID 3 (K): CA 57.484 57.484 58.936 -1.452 RESID 3 (K): CB 32.230 32.230 32.087 0.143 RESID 3 (K): H 8.418 8.418 8.294 0.124 RESID 4 (E): N 119.651 119.651 119.778 -0.127 RESID 4 (E): HA 4.086 4.086 4.078 0.008 RESID 4 (E): C 177.164 177.164 178.860 -1.696 RESID 4 (E): CA 58.874 58.874 59.241 -0.367 RESID 4 (E): CB 29.407 29.407 29.105 0.302 RESID 4 (E): H 8.583 8.583 7.775 0.808 RESID 5 (L): N 119.754 119.754 119.669 0.085 RESID 5 (L): HA 4.169 4.169 3.987 0.182 RESID 5 (L): C 178.517 178.517 179.074 -0.557 RESID 5 (L): CA 56.636 56.636 57.739 -1.103 RESID 5 (L): CB 41.930 41.930 41.623 0.307 RESID 5 (L): H 8.069 8.069 8.107 -0.038 RESID 6 (E): N 121.615 121.615 120.152 1.463 RESID 6 (E): HA 4.088 4.088 3.988 0.100 RESID 6 (E): C 177.306 177.306 179.063 -1.757 RESID 6 (E): CA 59.008 59.008 59.554 -0.546 RESID 6 (E): H 8.367 8.367 7.867 0.500 RESID 7 (L): N 119.398 119.398 120.870 -1.472 RESID 7 (L): CA 57.826 57.826 58.237 -0.411 RESID 7 (L): H 8.215 8.215 8.051 0.164 RESID 8 (I): N 120.843 120.843 118.710 2.133 RESID 8 (I): CA 65.302 65.302 65.502 -0.200 RESID 8 (I): H 8.518 8.518 7.964 0.554 RESID 9 (T): N 115.829 115.829 116.942 -1.113 RESID 9 (T): CA 67.586 67.586 67.131 0.455 RESID 9 (T): H 7.782 7.782 7.821 -0.039 RESID 10 (L): N 119.886 119.886 122.115 -2.229 RESID 10 (L): HA 3.954 3.954 3.954 -0.000 RESID 10 (L): C 177.875 177.875 178.338 -0.463 RESID 10 (L): CA 58.484 58.484 58.514 -0.030 RESID 10 (L): CB 41.962 41.962 41.862 0.100 RESID 10 (L): H 8.086 8.086 8.383 -0.296 RESID 11 (T): N 114.351 114.351 116.103 -1.752 RESID 11 (T): HA 4.220 4.220 3.958 0.262 RESID 11 (T): CA 67.939 67.939 67.623 0.317 RESID 11 (T): H 8.033 8.033 7.810 0.223 RESID 12 (V): N 120.398 120.398 120.663 -0.265 RESID 12 (V): HA 3.568 3.568 3.714 -0.146 RESID 12 (V): C 177.733 177.733 178.299 -0.566 RESID 12 (V): CA 67.141 67.141 66.497 0.644 RESID 12 (V): H 8.263 8.263 7.668 0.595 RESID 13 (G): N 106.524 106.524 108.735 -2.211 RESID 13 (G): C 174.414 174.414 175.889 -1.475 RESID 13 (G): CA 47.836 47.836 47.122 0.714 RESID 13 (G): H 8.563 8.563 8.311 0.252 RESID 14 (F): N 120.589 120.589 123.033 -2.444 RESID 14 (F): HA 4.210 4.210 4.341 -0.131 RESID 14 (F): C 177.591 177.591 177.324 0.267 RESID 14 (F): CA 61.702 61.702 60.522 1.180 RESID 14 (F): CB 38.916 38.916 39.418 -0.502 RESID 14 (F): H 8.678 8.678 8.852 -0.174 RESID 15 (G): N 106.691 106.691 107.955 -1.264 RESID 15 (G): C 174.533 174.533 175.808 -1.275 RESID 15 (G): CA 47.707 47.707 47.238 0.469 RESID 15 (G): H 8.582 8.582 8.605 -0.023 RESID 16 (I): N 120.894 120.894 122.861 -1.967 RESID 16 (I): HA 3.640 3.640 3.790 -0.150 RESID 16 (I): C 178.658 178.658 177.440 1.218 RESID 16 (I): CA 65.430 65.430 64.537 0.893 RESID 16 (I): CB 37.188 37.188 38.117 -0.930 RESID 16 (I): H 8.599 8.599 7.776 0.823 RESID 17 (L): N 123.149 123.149 121.149 2.000 RESID 17 (L): HA 3.960 3.960 3.902 0.058 RESID 17 (L): C 178.207 178.207 178.808 -0.601 RESID 17 (L): CA 58.861 58.861 58.117 0.744 RESID 17 (L): CB 41.613 41.613 41.892 -0.279 RESID 17 (L): H 8.206 8.206 7.710 0.496 RESID 18 (I): N 117.975 117.975 119.236 -1.261 RESID 18 (I): HA 3.562 3.562 3.540 0.022 RESID 18 (I): C 177.738 177.738 178.255 -0.517 RESID 18 (I): CA 64.569 64.569 64.873 -0.304 RESID 18 (I): CB 36.512 36.512 37.029 -0.517 RESID 18 (I): H 8.455 8.455 7.501 0.954 RESID 19 (F): N 119.303 119.303 120.348 -1.045 RESID 19 (F): HA 4.069 4.069 4.094 -0.025 RESID 19 (F): C 177.069 177.069 177.675 -0.606 RESID 19 (F): CA 61.951 61.951 62.132 -0.180 RESID 19 (F): CB 39.118 39.118 38.892 0.226 RESID 19 (F): H 8.609 8.609 7.933 0.676 RESID 20 (S): N 114.834 114.834 116.661 -1.827 RESID 20 (S): HA 4.010 4.010 4.139 -0.129 RESID 20 (S): C 176.951 176.951 176.322 0.629 RESID 20 (S): CA 63.441 63.441 61.965 1.476 RESID 20 (S): H 8.571 8.571 8.447 0.124 RESID 21 (L): N 124.956 124.956 123.632 1.324 RESID 21 (L): HA 4.052 4.052 4.015 0.037 RESID 21 (L): C 178.041 178.041 178.210 -0.169 RESID 21 (L): CA 58.331 58.331 58.303 0.028 RESID 21 (L): CB 41.771 41.771 41.996 -0.225 RESID 21 (L): H 8.193 8.193 8.216 -0.023 RESID 22 (I): N 119.365 119.365 118.501 0.864 RESID 22 (I): HA 3.602 3.602 3.669 -0.067 RESID 22 (I): C 178.539 178.539 177.843 0.696 RESID 22 (I): CA 65.963 65.963 65.191 0.772 RESID 22 (I): CB 37.864 37.864 37.655 0.209 RESID 22 (I): H 8.131 8.131 7.576 0.555 RESID 23 (V): N 119.397 119.397 120.596 -1.199 RESID 23 (V): HA 3.342 3.342 3.624 -0.282 RESID 23 (V): C 177.330 177.330 178.261 -0.931 RESID 23 (V): CA 67.683 67.683 66.176 1.507 RESID 23 (V): CB 31.371 31.371 30.935 0.436 RESID 23 (V): H 8.440 8.440 7.724 0.716 RESID 24 (T): N 114.854 114.854 116.540 -1.686 RESID 24 (T): HA 4.172 4.172 3.996 0.176 RESID 24 (T): C 176.382 176.382 176.306 0.076 RESID 24 (T): CA 68.010 68.010 67.199 0.811 RESID 24 (T): H 7.969 7.969 8.558 -0.589 RESID 25 (Y): N 121.421 121.421 123.458 -2.037 RESID 25 (Y): HA 4.010 4.010 4.219 -0.209 RESID 25 (Y): C 177.425 177.425 177.356 0.069 RESID 25 (Y): CA 62.436 62.436 61.770 0.666 RESID 25 (Y): CB 38.766 38.766 38.253 0.513 RESID 25 (Y): H 8.364 8.364 7.854 0.510 RESID 26 (C): N 116.170 116.170 117.972 -1.802 RESID 26 (C): HA 3.939 3.939 3.911 0.028 RESID 26 (C): C 176.335 176.335 177.302 -0.967 RESID 26 (C): CA 64.243 64.243 64.218 0.025 RESID 26 (C): CB 27.470 27.470 26.687 0.783 RESID 26 (C): H 8.323 8.323 8.017 0.306 RESID 27 (I): N 116.693 116.693 121.595 -4.902 RESID 27 (I): HA 3.796 3.796 3.602 0.194 RESID 27 (I): C 176.737 176.737 177.666 -0.929 RESID 27 (I): CA 64.107 64.107 65.522 -1.415 RESID 27 (I): CB 37.875 37.875 37.882 -0.007 RESID 27 (I): H 8.259 8.259 7.813 0.446 RESID 28 (N): N 117.531 117.531 117.919 -0.388 RESID 28 (N): HA 4.429 4.429 4.452 -0.023 RESID 28 (N): C 175.766 175.766 176.344 -0.578 RESID 28 (N): CA 55.852 55.852 55.781 0.071 RESID 28 (N): CB 39.764 39.764 38.125 1.639 RESID 28 (N): H 7.853 7.853 8.101 -0.248 RESID 29 (A): N 120.505 120.505 120.188 0.317 RESID 29 (A): HA 4.118 4.118 4.077 0.041 RESID 29 (A): C 177.638 177.638 179.566 -1.928 RESID 29 (A): CA 53.303 53.303 53.935 -0.632 RESID 29 (A): CB 18.985 18.985 19.141 -0.156 RESID 29 (A): H 8.050 8.050 7.537 0.513 RESID 30 (K): N 116.476 116.476 119.645 -3.169 RESID 30 (K): HA 4.327 4.327 3.993 0.334 RESID 30 (K): C 176.192 176.192 178.682 -2.490 RESID 30 (K): CA 55.493 55.493 58.922 -3.429 RESID 30 (K): CB 31.831 31.831 32.214 -0.383 RESID 30 (K): H 7.771 7.771 8.006 -0.235 RESID 31 (A): N 122.457 122.457 122.335 0.122 RESID 31 (A): HA 4.129 4.129 4.090 0.039 RESID 31 (A): C 177.401 177.401 178.857 -1.456 RESID 31 (A): CA 53.738 53.738 54.330 -0.592 RESID 31 (A): CB 19.262 19.262 17.962 1.300 RESID 31 (A): H 7.924 7.924 7.854 0.070 RESID 32 (D): N 116.883 116.883 119.875 -2.992 RESID 32 (D): HA 4.425 4.425 4.502 -0.077 RESID 32 (D): C 176.690 176.690 178.428 -1.738 RESID 32 (D): CA 55.303 55.303 57.768 -2.465 RESID 32 (D): CB 40.220 40.220 40.431 -0.211 RESID 32 (D): H 8.401 8.401 8.049 0.352 RESID 33 (V): N 116.175 116.175 118.905 -2.730 RESID 33 (V): HA 4.082 4.082 3.725 0.357 RESID 33 (V): C 175.552 175.552 177.612 -2.060 RESID 33 (V): CA 62.761 62.761 65.475 -2.714 RESID 33 (V): CB 32.406 32.406 31.695 0.711 RESID 33 (V): H 7.665 7.665 7.652 0.013 RESID 34 (L): N 120.012 120.012 119.229 0.783 RESID 34 (L): HA 4.140 4.140 4.104 0.036 RESID 34 (L): C 176.382 176.382 178.155 -1.773 RESID 34 (L): CA 55.664 55.664 56.306 -0.642 RESID 34 (L): CB 42.486 42.486 41.251 1.235 RESID 34 (L): H 7.795 7.795 7.581 0.214 RESID 35 (F): N 116.572 116.572 116.090 0.482 RESID 35 (F): HA 4.595 4.595 4.278 0.317 RESID 35 (F): C 174.960 174.960 177.209 -2.249 RESID 35 (F): CA 57.734 57.734 60.826 -3.092 RESID 35 (F): CB 39.289 39.289 39.245 0.044 RESID 35 (F): H 7.793 7.793 7.636 0.157 RESID 36 (I): N 119.136 119.136 118.623 0.513 RESID 36 (I): HA 4.108 4.108 4.132 -0.024 RESID 36 (I): C 174.975 174.975 176.457 -1.482 RESID 36 (I): CA 60.863 60.863 62.277 -1.414 RESID 36 (I): CB 39.010 39.010 38.646 0.364 RESID 36 (I): H 7.686 7.686 7.458 0.228 RESID 37 (A): N 127.555 127.555 122.667 4.888 RESID 37 (A): HA 4.513 4.513 4.677 -0.164 RESID 37 (A): CA 50.437 50.437 49.979 0.458 RESID 37 (A): CB 18.317 18.317 18.403 -0.086 RESID 37 (A): H 8.169 8.169 7.714 0.455 RESID 38 (P): HA 4.385 4.385 4.390 -0.005 RESID 38 (P): C 176.643 176.643 176.385 0.258 RESID 38 (P): CA 62.998 62.998 62.508 0.490 RESID 38 (P): CB 31.849 31.849 32.507 -0.657 RESID 39 (R): N 121.037 121.037 120.107 0.930 RESID 39 (R): HA 4.277 4.277 4.381 -0.104 RESID 39 (R): C 176.026 176.026 176.086 -0.060 RESID 39 (R): CA 55.808 55.808 55.900 -0.092 RESID 39 (R): CB 31.178 31.178 30.376 0.802 RESID 39 (R): H 8.311 8.311 8.304 0.007 RESID 40 (E): N 122.834 122.834 125.718 -2.884 RESID 40 (E): HA 4.284 4.284 4.772 -0.488 RESID 40 (E): CA 54.336 54.336 52.886 1.450 RESID 40 (E): CB 29.606 29.606 29.279 0.327 RESID 40 (E): H 8.346 8.346 8.541 -0.195 RESID 41 (P): HA 4.332 4.332 4.107 0.225 RESID 41 (P): C 177.496 177.496 177.279 0.217 RESID 41 (P): CA 63.793 63.793 64.793 -1.000 RESID 41 (P): CB 31.794 31.794 31.326 0.468 RESID 42 (G): N 108.890 108.890 110.919 -2.029 RESID 42 (G): C 173.808 173.808 173.950 -0.142 RESID 42 (G): CA 45.233 45.233 44.501 0.732 RESID 42 (G): H 8.412 8.412 8.420 -0.008 RESID 43 (A): N 123.534 123.534 124.928 -1.394 RESID 43 (A): HA 4.297 4.297 4.224 0.073 RESID 43 (A): C 177.567 177.567 177.741 -0.174 RESID 43 (A): CA 52.486 52.486 52.831 -0.345 RESID 43 (A): CB 19.425 19.425 19.544 -0.119 RESID 43 (A): H 7.929 7.929 8.040 -0.111 RESID 44 (V): N 118.351 118.351 122.446 -4.095 RESID 44 (V): HA 4.118 4.118 4.158 -0.040 RESID 44 (V): C 175.647 175.647 175.990 -0.343 RESID 44 (V): CA 62.060 62.060 61.428 0.632 RESID 44 (V): CB 32.901 32.901 33.096 -0.195 RESID 44 (V): H 7.985 7.985 8.247 -0.262 RESID 45 (S): N 119.089 119.089 122.679 -3.590 RESID 45 (S): HA 4.394 4.394 4.327 0.067 RESID 45 (S): C 172.840 172.840 173.955 -1.115 RESID 45 (S): CA 57.993 57.993 58.509 -0.516 RESID 45 (S): CB 64.261 64.261 62.788 1.473 RESID 45 (S): H 8.081 8.081 8.401 -0.320 N HA C CA CB H RESID 3 (K): 1.385 0.166 -1.662 -1.452 0.143 0.124 RESID 4 (E): -0.127 0.008 -1.696 -0.367 0.302 0.808 RESID 5 (L): 0.085 0.182 -0.557 -1.103 0.307 -0.038 RESID 6 (E): 1.463 0.100 -1.757 -0.546 ----- 0.500 RESID 7 (L): -1.472 ----- ----- -0.411 ----- 0.164 RESID 8 (I): 2.133 ----- ----- -0.200 ----- 0.554 RESID 9 (T): -1.113 ----- ----- 0.455 ----- -0.039 RESID 10 (L): -2.229 -0.000 -0.463 -0.030 0.100 -0.296 RESID 11 (T): -1.752 0.262 ----- 0.317 ----- 0.223 RESID 12 (V): -0.265 -0.146 -0.566 0.644 ----- 0.595 RESID 13 (G): -2.211 ----- -1.475 0.714 ----- 0.252 RESID 14 (F): -2.444 -0.131 0.267 1.180 -0.502 -0.174 RESID 15 (G): -1.264 ----- -1.275 0.469 ----- -0.023 RESID 16 (I): -1.967 -0.150 1.218 0.893 -0.930 0.823 RESID 17 (L): 2.000 0.058 -0.601 0.744 -0.279 0.496 RESID 18 (I): -1.261 0.022 -0.517 -0.304 -0.517 0.954 RESID 19 (F): -1.045 -0.025 -0.606 -0.180 0.226 0.676 RESID 20 (S): -1.827 -0.129 0.629 1.476 ----- 0.124 RESID 21 (L): 1.324 0.037 -0.169 0.028 -0.225 -0.023 RESID 22 (I): 0.864 -0.067 0.696 0.772 0.209 0.555 RESID 23 (V): -1.199 -0.282 -0.931 1.507 0.436 0.716 RESID 24 (T): -1.686 0.176 0.076 0.811 ----- -0.589 RESID 25 (Y): -2.037 -0.209 0.069 0.666 0.513 0.510 RESID 26 (C): -1.802 0.028 -0.967 0.025 0.783 0.306 RESID 27 (I): -4.902 0.194 -0.929 -1.415 -0.007 0.446 RESID 28 (N): -0.388 -0.023 -0.578 0.071 1.639 -0.248 RESID 29 (A): 0.317 0.041 -1.928 -0.632 -0.156 0.513 RESID 30 (K): -3.169 0.334 -2.490 -3.429 -0.383 -0.235 RESID 31 (A): 0.122 0.039 -1.456 -0.592 1.300 0.070 RESID 32 (D): -2.992 -0.077 -1.738 -2.465 -0.211 0.352 RESID 33 (V): -2.730 0.357 -2.060 -2.714 0.711 0.013 RESID 34 (L): 0.783 0.036 -1.773 -0.642 1.235 0.214 RESID 35 (F): 0.482 0.317 -2.249 -3.092 0.044 0.157 RESID 36 (I): 0.513 -0.024 -1.482 -1.414 0.364 0.228 RESID 37 (A): 4.888 -0.164 ----- 0.458 -0.086 0.455 RESID 38 (P): ----- -0.005 0.258 0.490 -0.657 ----- RESID 39 (R): 0.930 -0.104 -0.060 -0.092 0.802 0.007 RESID 40 (E): -2.884 -0.488 ----- 1.450 0.327 -0.195 RESID 41 (P): ----- 0.225 0.217 -1.000 0.468 ----- RESID 42 (G): -2.029 ----- -0.142 0.732 ----- -0.008 RESID 43 (A): -1.394 0.073 -0.174 -0.345 -0.119 -0.111 RESID 44 (V): -4.095 -0.040 -0.343 0.632 -0.195 -0.262 RESID 45 (S): -3.590 0.067 -1.115 -0.516 1.473 -0.320 DATA CS_STAT_INFO N RMS: 2.080 ppm Count: 42 Average Difference: 0.884 +/- 1.905 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 44 Average Difference: -0.012 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 38 Average Difference: 0.765 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 44 Average Difference: 0.209 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 0.655 ppm Count: 33 Average Difference: -0.244 +/- 0.617 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 42 Average Difference: -0.190 +/- 0.367 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 116.333 -1.261 RESID 2 (S): HA 4.322 4.322 4.222 0.100 RESID 2 (S): C 175.102 175.102 176.387 -1.285 RESID 2 (S): CA 58.862 58.862 60.829 -1.967 RESID 2 (S): CB 63.783 63.783 62.796 0.987 RESID 2 (S): H 8.287 8.287 8.429 -0.142 RESID 3 (K): N 122.944 122.944 120.160 2.784 RESID 3 (K): HA 4.223 4.223 4.140 0.083 RESID 3 (K): C 177.259 177.259 178.706 -1.447 RESID 3 (K): CA 57.484 57.484 59.331 -1.847 RESID 3 (K): CB 32.230 32.230 32.128 0.102 RESID 3 (K): H 8.418 8.418 8.290 0.128 RESID 4 (E): N 119.651 119.651 119.113 0.538 RESID 4 (E): HA 4.086 4.086 4.116 -0.030 RESID 4 (E): C 177.164 177.164 178.915 -1.751 RESID 4 (E): CA 58.874 58.874 59.402 -0.528 RESID 4 (E): CB 29.407 29.407 29.141 0.266 RESID 4 (E): H 8.583 8.583 8.210 0.373 RESID 5 (L): N 119.754 119.754 119.965 -0.211 RESID 5 (L): HA 4.169 4.169 3.963 0.206 RESID 5 (L): C 178.517 178.517 179.096 -0.579 RESID 5 (L): CA 56.636 56.636 58.302 -1.666 RESID 5 (L): CB 41.930 41.930 41.894 0.036 RESID 5 (L): H 8.069 8.069 8.590 -0.521 RESID 6 (E): N 121.615 121.615 119.390 2.225 RESID 6 (E): HA 4.088 4.088 3.965 0.123 RESID 6 (E): C 177.306 177.306 179.438 -2.132 RESID 6 (E): CA 59.008 59.008 59.810 -0.802 RESID 6 (E): H 8.367 8.367 8.362 0.005 RESID 7 (L): N 119.398 119.398 120.722 -1.324 RESID 7 (L): CA 57.826 57.826 58.038 -0.212 RESID 7 (L): H 8.215 8.215 8.297 -0.082 RESID 8 (I): N 120.843 120.843 119.273 1.570 RESID 8 (I): CA 65.302 65.302 65.889 -0.587 RESID 8 (I): H 8.518 8.518 7.692 0.826 RESID 9 (T): N 115.829 115.829 116.539 -0.710 RESID 9 (T): CA 67.586 67.586 66.910 0.676 RESID 9 (T): H 7.782 7.782 7.769 0.013 RESID 10 (L): N 119.886 119.886 121.788 -1.902 RESID 10 (L): HA 3.954 3.954 4.030 -0.076 RESID 10 (L): C 177.875 177.875 179.068 -1.193 RESID 10 (L): CA 58.484 58.484 58.487 -0.003 RESID 10 (L): CB 41.962 41.962 40.983 0.979 RESID 10 (L): H 8.086 8.086 8.330 -0.244 RESID 11 (T): N 114.351 114.351 116.248 -1.897 RESID 11 (T): HA 4.220 4.220 4.037 0.183 RESID 11 (T): CA 67.939 67.939 66.911 1.028 RESID 11 (T): H 8.033 8.033 8.503 -0.470 RESID 12 (V): N 120.398 120.398 120.373 0.025 RESID 12 (V): HA 3.568 3.568 3.661 -0.093 RESID 12 (V): C 177.733 177.733 178.282 -0.549 RESID 12 (V): CA 67.141 67.141 66.592 0.549 RESID 12 (V): H 8.263 8.263 8.339 -0.076 RESID 13 (G): N 106.524 106.524 109.147 -2.623 RESID 13 (G): C 174.414 174.414 175.807 -1.393 RESID 13 (G): CA 47.836 47.836 47.137 0.699 RESID 13 (G): H 8.563 8.563 8.218 0.345 RESID 14 (F): N 120.589 120.589 123.122 -2.533 RESID 14 (F): HA 4.210 4.210 4.311 -0.101 RESID 14 (F): C 177.591 177.591 177.347 0.244 RESID 14 (F): CA 61.702 61.702 60.256 1.446 RESID 14 (F): CB 38.916 38.916 39.259 -0.343 RESID 14 (F): H 8.678 8.678 8.558 0.120 RESID 15 (G): N 106.691 106.691 107.864 -1.173 RESID 15 (G): C 174.533 174.533 175.839 -1.306 RESID 15 (G): CA 47.707 47.707 47.007 0.700 RESID 15 (G): H 8.582 8.582 8.432 0.149 RESID 16 (I): N 120.894 120.894 123.088 -2.194 RESID 16 (I): HA 3.640 3.640 3.725 -0.085 RESID 16 (I): C 178.658 178.658 177.745 0.913 RESID 16 (I): CA 65.430 65.430 64.201 1.229 RESID 16 (I): CB 37.188 37.188 37.487 -0.299 RESID 16 (I): H 8.599 8.599 7.873 0.726 RESID 17 (L): N 123.149 123.149 121.043 2.106 RESID 17 (L): HA 3.960 3.960 3.953 0.007 RESID 17 (L): C 178.207 178.207 179.000 -0.793 RESID 17 (L): CA 58.861 58.861 58.359 0.502 RESID 17 (L): CB 41.613 41.613 41.996 -0.383 RESID 17 (L): H 8.206 8.206 7.744 0.462 RESID 18 (I): N 117.975 117.975 119.405 -1.430 RESID 18 (I): HA 3.562 3.562 3.502 0.060 RESID 18 (I): C 177.738 177.738 178.495 -0.757 RESID 18 (I): CA 64.569 64.569 65.012 -0.443 RESID 18 (I): CB 36.512 36.512 36.923 -0.411 RESID 18 (I): H 8.455 8.455 7.526 0.929 RESID 19 (F): N 119.303 119.303 118.990 0.313 RESID 19 (F): HA 4.069 4.069 4.135 -0.066 RESID 19 (F): C 177.069 177.069 178.350 -1.281 RESID 19 (F): CA 61.951 61.951 60.968 0.983 RESID 19 (F): CB 39.118 39.118 38.305 0.813 RESID 19 (F): H 8.609 8.609 8.316 0.293 RESID 20 (S): N 114.834 114.834 115.821 -0.987 RESID 20 (S): HA 4.010 4.010 4.208 -0.198 RESID 20 (S): C 176.951 176.951 176.889 0.062 RESID 20 (S): CA 63.441 63.441 61.778 1.663 RESID 20 (S): H 8.571 8.571 7.985 0.586 RESID 21 (L): N 124.956 124.956 123.571 1.385 RESID 21 (L): HA 4.052 4.052 4.106 -0.054 RESID 21 (L): C 178.041 178.041 178.445 -0.404 RESID 21 (L): CA 58.331 58.331 58.012 0.319 RESID 21 (L): CB 41.771 41.771 41.920 -0.149 RESID 21 (L): H 8.193 8.193 8.407 -0.214 RESID 22 (I): N 119.365 119.365 118.622 0.743 RESID 22 (I): HA 3.602 3.602 3.648 -0.046 RESID 22 (I): C 178.539 178.539 177.968 0.571 RESID 22 (I): CA 65.963 65.963 65.293 0.670 RESID 22 (I): CB 37.864 37.864 37.515 0.349 RESID 22 (I): H 8.131 8.131 7.653 0.478 RESID 23 (V): N 119.397 119.397 120.821 -1.424 RESID 23 (V): HA 3.342 3.342 3.677 -0.335 RESID 23 (V): C 177.330 177.330 178.332 -1.002 RESID 23 (V): CA 67.683 67.683 66.960 0.723 RESID 23 (V): CB 31.371 31.371 31.107 0.264 RESID 23 (V): H 8.440 8.440 7.628 0.812 RESID 24 (T): N 114.854 114.854 116.954 -2.100 RESID 24 (T): HA 4.172 4.172 4.026 0.146 RESID 24 (T): C 176.382 176.382 176.610 -0.228 RESID 24 (T): CA 68.010 68.010 67.178 0.832 RESID 24 (T): H 7.969 7.969 8.233 -0.264 RESID 25 (Y): N 121.421 121.421 123.675 -2.254 RESID 25 (Y): HA 4.010 4.010 4.177 -0.167 RESID 25 (Y): C 177.425 177.425 177.358 0.067 RESID 25 (Y): CA 62.436 62.436 62.336 0.100 RESID 25 (Y): CB 38.766 38.766 38.323 0.443 RESID 25 (Y): H 8.364 8.364 8.034 0.330 RESID 26 (C): N 116.170 116.170 117.920 -1.750 RESID 26 (C): HA 3.939 3.939 3.936 0.003 RESID 26 (C): C 176.335 176.335 177.099 -0.764 RESID 26 (C): CA 64.243 64.243 63.681 0.562 RESID 26 (C): CB 27.470 27.470 26.604 0.866 RESID 26 (C): H 8.323 8.323 8.034 0.289 RESID 27 (I): N 116.693 116.693 121.023 -4.330 RESID 27 (I): HA 3.796 3.796 3.538 0.258 RESID 27 (I): C 176.737 176.737 177.546 -0.809 RESID 27 (I): CA 64.107 64.107 65.643 -1.536 RESID 27 (I): CB 37.875 37.875 37.728 0.147 RESID 27 (I): H 8.259 8.259 7.827 0.432 RESID 28 (N): N 117.531 117.531 117.718 -0.187 RESID 28 (N): HA 4.429 4.429 4.376 0.053 RESID 28 (N): C 175.766 175.766 176.201 -0.435 RESID 28 (N): CA 55.852 55.852 55.710 0.142 RESID 28 (N): CB 39.764 39.764 38.430 1.334 RESID 28 (N): H 7.853 7.853 7.896 -0.043 RESID 29 (A): N 120.505 120.505 121.061 -0.556 RESID 29 (A): HA 4.118 4.118 4.328 -0.210 RESID 29 (A): C 177.638 177.638 179.142 -1.504 RESID 29 (A): CA 53.303 53.303 53.714 -0.410 RESID 29 (A): CB 18.985 18.985 19.496 -0.511 RESID 29 (A): H 8.050 8.050 7.426 0.624 RESID 30 (K): N 116.476 116.476 119.915 -3.439 RESID 30 (K): HA 4.327 4.327 4.060 0.267 RESID 30 (K): C 176.192 176.192 178.737 -2.545 RESID 30 (K): CA 55.493 55.493 58.833 -3.340 RESID 30 (K): CB 31.831 31.831 32.259 -0.428 RESID 30 (K): H 7.771 7.771 8.085 -0.314 RESID 31 (A): N 122.457 122.457 122.163 0.294 RESID 31 (A): HA 4.129 4.129 4.287 -0.158 RESID 31 (A): C 177.401 177.401 178.414 -1.013 RESID 31 (A): CA 53.738 53.738 54.293 -0.555 RESID 31 (A): CB 19.262 19.262 18.159 1.103 RESID 31 (A): H 7.924 7.924 7.861 0.063 RESID 32 (D): N 116.883 116.883 118.302 -1.419 RESID 32 (D): HA 4.425 4.425 4.648 -0.223 RESID 32 (D): C 176.690 176.690 177.236 -0.546 RESID 32 (D): CA 55.303 55.303 57.333 -2.030 RESID 32 (D): CB 40.220 40.220 40.768 -0.548 RESID 32 (D): H 8.401 8.401 7.733 0.668 RESID 33 (V): N 116.175 116.175 118.802 -2.627 RESID 33 (V): HA 4.082 4.082 3.900 0.182 RESID 33 (V): C 175.552 175.552 176.415 -0.863 RESID 33 (V): CA 62.761 62.761 65.150 -2.389 RESID 33 (V): CB 32.406 32.406 31.943 0.463 RESID 33 (V): H 7.665 7.665 7.638 0.027 RESID 34 (L): N 120.012 120.012 119.930 0.082 RESID 34 (L): HA 4.140 4.140 4.232 -0.092 RESID 34 (L): C 176.382 176.382 177.972 -1.590 RESID 34 (L): CA 55.664 55.664 56.889 -1.225 RESID 34 (L): CB 42.486 42.486 42.636 -0.151 RESID 34 (L): H 7.795 7.795 7.307 0.488 RESID 35 (F): N 116.572 116.572 116.162 0.410 RESID 35 (F): HA 4.595 4.595 4.463 0.132 RESID 35 (F): C 174.960 174.960 177.025 -2.065 RESID 35 (F): CA 57.734 57.734 59.414 -1.680 RESID 35 (F): CB 39.289 39.289 39.595 -0.306 RESID 35 (F): H 7.793 7.793 7.726 0.067 RESID 36 (I): N 119.136 119.136 116.906 2.230 RESID 36 (I): HA 4.108 4.108 3.715 0.393 RESID 36 (I): C 174.975 174.975 176.304 -1.329 RESID 36 (I): CA 60.863 60.863 63.576 -2.713 RESID 36 (I): CB 39.010 39.010 37.264 1.746 RESID 36 (I): H 7.686 7.686 8.004 -0.318 RESID 37 (A): N 127.555 127.555 123.119 4.436 RESID 37 (A): HA 4.513 4.513 4.709 -0.196 RESID 37 (A): CA 50.437 50.437 50.160 0.277 RESID 37 (A): CB 18.317 18.317 19.285 -0.968 RESID 37 (A): H 8.169 8.169 8.235 -0.066 RESID 38 (P): HA 4.385 4.385 4.487 -0.102 RESID 38 (P): C 176.643 176.643 176.164 0.479 RESID 38 (P): CA 62.998 62.998 62.910 0.088 RESID 38 (P): CB 31.849 31.849 32.239 -0.390 RESID 39 (R): N 121.037 121.037 120.777 0.260 RESID 39 (R): HA 4.277 4.277 4.616 -0.339 RESID 39 (R): C 176.026 176.026 175.749 0.277 RESID 39 (R): CA 55.808 55.808 54.934 0.874 RESID 39 (R): CB 31.178 31.178 30.983 0.195 RESID 39 (R): H 8.311 8.311 8.267 0.044 RESID 40 (E): N 122.834 122.834 122.121 0.713 RESID 40 (E): HA 4.284 4.284 4.291 -0.007 RESID 40 (E): CA 54.336 54.336 55.517 -1.181 RESID 40 (E): CB 29.606 29.606 29.981 -0.375 RESID 40 (E): H 8.346 8.346 8.525 -0.179 RESID 41 (P): HA 4.332 4.332 4.316 0.016 RESID 41 (P): C 177.496 177.496 177.539 -0.043 RESID 41 (P): CA 63.793 63.793 63.626 0.167 RESID 41 (P): CB 31.794 31.794 32.335 -0.541 RESID 42 (G): N 108.890 108.890 106.205 2.685 RESID 42 (G): C 173.808 173.808 174.505 -0.697 RESID 42 (G): CA 45.233 45.233 45.044 0.189 RESID 42 (G): H 8.412 8.412 8.382 0.030 RESID 43 (A): N 123.534 123.534 119.372 4.162 RESID 43 (A): HA 4.297 4.297 3.996 0.301 RESID 43 (A): C 177.567 177.567 177.512 0.055 RESID 43 (A): CA 52.486 52.486 52.874 -0.389 RESID 43 (A): CB 19.425 19.425 18.094 1.331 RESID 43 (A): H 7.929 7.929 8.029 -0.100 RESID 44 (V): N 118.351 118.351 118.221 0.130 RESID 44 (V): HA 4.118 4.118 3.805 0.313 RESID 44 (V): C 175.647 175.647 176.018 -0.371 RESID 44 (V): CA 62.060 62.060 63.085 -1.025 RESID 44 (V): CB 32.901 32.901 32.216 0.685 RESID 44 (V): H 7.985 7.985 7.502 0.483 RESID 45 (S): N 119.089 119.089 122.628 -3.539 RESID 45 (S): HA 4.394 4.394 4.216 0.178 RESID 45 (S): C 172.840 172.840 174.023 -1.183 RESID 45 (S): CA 57.993 57.993 58.309 -0.316 RESID 45 (S): CB 64.261 64.261 63.455 0.806 RESID 45 (S): H 8.081 8.081 8.217 -0.136 N HA C CA CB H RESID 3 (K): 2.784 0.083 -1.447 -1.847 0.102 0.128 RESID 4 (E): 0.538 -0.030 -1.751 -0.528 0.266 0.373 RESID 5 (L): -0.211 0.206 -0.579 -1.666 0.036 -0.521 RESID 6 (E): 2.225 0.123 -2.132 -0.802 ----- 0.005 RESID 7 (L): -1.324 ----- ----- -0.212 ----- -0.082 RESID 8 (I): 1.570 ----- ----- -0.587 ----- 0.826 RESID 9 (T): -0.710 ----- ----- 0.676 ----- 0.013 RESID 10 (L): -1.902 -0.076 -1.193 -0.003 0.979 -0.244 RESID 11 (T): -1.897 0.183 ----- 1.028 ----- -0.470 RESID 12 (V): 0.025 -0.093 -0.549 0.549 ----- -0.076 RESID 13 (G): -2.623 ----- -1.393 0.699 ----- 0.345 RESID 14 (F): -2.533 -0.101 0.244 1.446 -0.343 0.120 RESID 15 (G): -1.173 ----- -1.306 0.700 ----- 0.149 RESID 16 (I): -2.194 -0.085 0.913 1.229 -0.299 0.726 RESID 17 (L): 2.106 0.007 -0.793 0.502 -0.383 0.462 RESID 18 (I): -1.430 0.060 -0.757 -0.443 -0.411 0.929 RESID 19 (F): 0.313 -0.066 -1.281 0.983 0.813 0.293 RESID 20 (S): -0.987 -0.198 0.062 1.663 ----- 0.586 RESID 21 (L): 1.385 -0.054 -0.404 0.319 -0.149 -0.214 RESID 22 (I): 0.743 -0.046 0.571 0.670 0.349 0.478 RESID 23 (V): -1.424 -0.335 -1.002 0.723 0.264 0.812 RESID 24 (T): -2.100 0.146 -0.228 0.832 ----- -0.264 RESID 25 (Y): -2.254 -0.167 0.067 0.100 0.443 0.330 RESID 26 (C): -1.750 0.003 -0.764 0.562 0.866 0.289 RESID 27 (I): -4.330 0.258 -0.809 -1.536 0.147 0.432 RESID 28 (N): -0.187 0.053 -0.435 0.142 1.334 -0.043 RESID 29 (A): -0.556 -0.210 -1.504 -0.410 -0.511 0.624 RESID 30 (K): -3.439 0.267 -2.545 -3.340 -0.428 -0.314 RESID 31 (A): 0.294 -0.158 -1.013 -0.555 1.103 0.063 RESID 32 (D): -1.419 -0.223 -0.546 -2.030 -0.548 0.668 RESID 33 (V): -2.627 0.182 -0.863 -2.389 0.463 0.027 RESID 34 (L): 0.082 -0.092 -1.590 -1.225 -0.151 0.488 RESID 35 (F): 0.410 0.132 -2.065 -1.680 -0.306 0.067 RESID 36 (I): 2.230 0.393 -1.329 -2.713 1.746 -0.318 RESID 37 (A): 4.436 -0.196 ----- 0.277 -0.968 -0.066 RESID 38 (P): ----- -0.102 0.479 0.088 -0.390 ----- RESID 39 (R): 0.260 -0.339 0.277 0.874 0.195 0.044 RESID 40 (E): 0.713 -0.007 ----- -1.181 -0.375 -0.179 RESID 41 (P): ----- 0.016 -0.043 0.167 -0.541 ----- RESID 42 (G): 2.685 ----- -0.697 0.189 ----- 0.030 RESID 43 (A): 4.162 0.301 0.055 -0.389 1.331 -0.100 RESID 44 (V): 0.130 0.313 -0.371 -1.025 0.685 0.483 RESID 45 (S): -3.539 0.178 -1.183 -0.316 0.806 -0.136 DATA CS_STAT_INFO N RMS: 2.030 ppm Count: 42 Average Difference: 0.352 +/- 2.023 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 44 Average Difference: -0.017 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 38 Average Difference: 0.768 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 44 Average Difference: 0.282 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 0.695 ppm Count: 33 Average Difference: -0.216 +/- 0.671 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 42 Average Difference: -0.158 +/- 0.367 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 116.575 -1.503 RESID 2 (S): HA 4.322 4.322 3.975 0.347 RESID 2 (S): C 175.102 175.102 176.535 -1.433 RESID 2 (S): CA 58.862 58.862 61.396 -2.534 RESID 2 (S): CB 63.783 63.783 63.141 0.642 RESID 2 (S): H 8.287 8.287 8.666 -0.379 RESID 3 (K): N 122.944 122.944 121.585 1.359 RESID 3 (K): HA 4.223 4.223 4.022 0.201 RESID 3 (K): C 177.259 177.259 178.646 -1.387 RESID 3 (K): CA 57.484 57.484 59.478 -1.994 RESID 3 (K): CB 32.230 32.230 32.248 -0.018 RESID 3 (K): H 8.418 8.418 8.367 0.051 RESID 4 (E): N 119.651 119.651 119.948 -0.297 RESID 4 (E): HA 4.086 4.086 4.025 0.061 RESID 4 (E): C 177.164 177.164 179.236 -2.072 RESID 4 (E): CA 58.874 58.874 59.369 -0.495 RESID 4 (E): CB 29.407 29.407 29.489 -0.083 RESID 4 (E): H 8.583 8.583 8.183 0.400 RESID 5 (L): N 119.754 119.754 119.334 0.420 RESID 5 (L): HA 4.169 4.169 4.075 0.094 RESID 5 (L): C 178.517 178.517 179.406 -0.889 RESID 5 (L): CA 56.636 56.636 57.690 -1.054 RESID 5 (L): CB 41.930 41.930 40.936 0.994 RESID 5 (L): H 8.069 8.069 7.788 0.281 RESID 6 (E): N 121.615 121.615 119.914 1.701 RESID 6 (E): HA 4.088 4.088 4.052 0.036 RESID 6 (E): C 177.306 177.306 179.177 -1.871 RESID 6 (E): CA 59.008 59.008 59.453 -0.445 RESID 6 (E): H 8.367 8.367 7.887 0.480 RESID 7 (L): N 119.398 119.398 120.789 -1.391 RESID 7 (L): CA 57.826 57.826 58.209 -0.383 RESID 7 (L): H 8.215 8.215 7.830 0.385 RESID 8 (I): N 120.843 120.843 118.940 1.903 RESID 8 (I): CA 65.302 65.302 65.721 -0.419 RESID 8 (I): H 8.518 8.518 7.905 0.613 RESID 9 (T): N 115.829 115.829 117.209 -1.380 RESID 9 (T): CA 67.586 67.586 67.127 0.459 RESID 9 (T): H 7.782 7.782 8.037 -0.255 RESID 10 (L): N 119.886 119.886 121.581 -1.695 RESID 10 (L): HA 3.954 3.954 3.953 0.001 RESID 10 (L): C 177.875 177.875 178.842 -0.967 RESID 10 (L): CA 58.484 58.484 58.490 -0.006 RESID 10 (L): CB 41.962 41.962 41.751 0.211 RESID 10 (L): H 8.086 8.086 8.332 -0.246 RESID 11 (T): N 114.351 114.351 116.620 -2.269 RESID 11 (T): HA 4.220 4.220 3.979 0.241 RESID 11 (T): CA 67.939 67.939 67.112 0.827 RESID 11 (T): H 8.033 8.033 8.102 -0.069 RESID 12 (V): N 120.398 120.398 121.343 -0.945 RESID 12 (V): HA 3.568 3.568 3.689 -0.121 RESID 12 (V): C 177.733 177.733 178.293 -0.560 RESID 12 (V): CA 67.141 67.141 66.338 0.803 RESID 12 (V): H 8.263 8.263 8.458 -0.195 RESID 13 (G): N 106.524 106.524 108.519 -1.995 RESID 13 (G): C 174.414 174.414 175.709 -1.295 RESID 13 (G): CA 47.836 47.836 47.182 0.654 RESID 13 (G): H 8.563 8.563 8.183 0.380 RESID 14 (F): N 120.589 120.589 123.143 -2.554 RESID 14 (F): HA 4.210 4.210 4.284 -0.074 RESID 14 (F): C 177.591 177.591 177.443 0.148 RESID 14 (F): CA 61.702 61.702 60.582 1.120 RESID 14 (F): CB 38.916 38.916 39.281 -0.365 RESID 14 (F): H 8.678 8.678 8.581 0.097 RESID 15 (G): N 106.691 106.691 107.805 -1.114 RESID 15 (G): C 174.533 174.533 176.042 -1.509 RESID 15 (G): CA 47.707 47.707 47.135 0.572 RESID 15 (G): H 8.582 8.582 8.643 -0.061 RESID 16 (I): N 120.894 120.894 123.090 -2.196 RESID 16 (I): HA 3.640 3.640 3.875 -0.235 RESID 16 (I): C 178.658 178.658 177.706 0.952 RESID 16 (I): CA 65.430 65.430 63.892 1.538 RESID 16 (I): CB 37.188 37.188 37.521 -0.333 RESID 16 (I): H 8.599 8.599 7.923 0.676 RESID 17 (L): N 123.149 123.149 121.242 1.907 RESID 17 (L): HA 3.960 3.960 3.946 0.014 RESID 17 (L): C 178.207 178.207 179.119 -0.912 RESID 17 (L): CA 58.861 58.861 58.431 0.430 RESID 17 (L): CB 41.613 41.613 41.867 -0.255 RESID 17 (L): H 8.206 8.206 7.997 0.209 RESID 18 (I): N 117.975 117.975 119.112 -1.137 RESID 18 (I): HA 3.562 3.562 3.530 0.032 RESID 18 (I): C 177.738 177.738 178.153 -0.415 RESID 18 (I): CA 64.569 64.569 64.624 -0.055 RESID 18 (I): CB 36.512 36.512 37.061 -0.549 RESID 18 (I): H 8.455 8.455 7.481 0.974 RESID 19 (F): N 119.303 119.303 120.822 -1.519 RESID 19 (F): HA 4.069 4.069 4.056 0.013 RESID 19 (F): C 177.069 177.069 177.454 -0.385 RESID 19 (F): CA 61.951 61.951 61.711 0.240 RESID 19 (F): CB 39.118 39.118 39.141 -0.023 RESID 19 (F): H 8.609 8.609 7.975 0.634 RESID 20 (S): N 114.834 114.834 116.494 -1.660 RESID 20 (S): HA 4.010 4.010 3.951 0.059 RESID 20 (S): C 176.951 176.951 176.589 0.362 RESID 20 (S): CA 63.441 63.441 62.297 1.144 RESID 20 (S): H 8.571 8.571 8.384 0.187 RESID 21 (L): N 124.956 124.956 123.422 1.534 RESID 21 (L): HA 4.052 4.052 4.014 0.038 RESID 21 (L): C 178.041 178.041 178.442 -0.401 RESID 21 (L): CA 58.331 58.331 58.165 0.166 RESID 21 (L): CB 41.771 41.771 42.064 -0.293 RESID 21 (L): H 8.193 8.193 8.311 -0.118 RESID 22 (I): N 119.365 119.365 118.974 0.391 RESID 22 (I): HA 3.602 3.602 3.573 0.029 RESID 22 (I): C 178.539 178.539 177.832 0.707 RESID 22 (I): CA 65.963 65.963 65.481 0.482 RESID 22 (I): CB 37.864 37.864 37.651 0.212 RESID 22 (I): H 8.131 8.131 7.467 0.664 RESID 23 (V): N 119.397 119.397 120.051 -0.654 RESID 23 (V): HA 3.342 3.342 3.491 -0.149 RESID 23 (V): C 177.330 177.330 178.113 -0.783 RESID 23 (V): CA 67.683 67.683 67.052 0.631 RESID 23 (V): CB 31.371 31.371 30.995 0.376 RESID 23 (V): H 8.440 8.440 7.300 1.140 RESID 24 (T): N 114.854 114.854 116.750 -1.896 RESID 24 (T): HA 4.172 4.172 3.857 0.315 RESID 24 (T): C 176.382 176.382 176.307 0.075 RESID 24 (T): CA 68.010 68.010 67.026 0.984 RESID 24 (T): H 7.969 7.969 8.345 -0.376 RESID 25 (Y): N 121.421 121.421 122.966 -1.545 RESID 25 (Y): HA 4.010 4.010 4.117 -0.107 RESID 25 (Y): C 177.425 177.425 176.996 0.429 RESID 25 (Y): CA 62.436 62.436 62.188 0.248 RESID 25 (Y): CB 38.766 38.766 38.448 0.318 RESID 25 (Y): H 8.364 8.364 7.729 0.635 RESID 26 (C): N 116.170 116.170 118.159 -1.989 RESID 26 (C): HA 3.939 3.939 4.019 -0.080 RESID 26 (C): C 176.335 176.335 177.048 -0.713 RESID 26 (C): CA 64.243 64.243 64.988 -0.745 RESID 26 (C): CB 27.470 27.470 27.285 0.185 RESID 26 (C): H 8.323 8.323 7.972 0.351 RESID 27 (I): N 116.693 116.693 120.928 -4.235 RESID 27 (I): HA 3.796 3.796 3.533 0.263 RESID 27 (I): C 176.737 176.737 177.676 -0.939 RESID 27 (I): CA 64.107 64.107 65.656 -1.550 RESID 27 (I): CB 37.875 37.875 37.680 0.195 RESID 27 (I): H 8.259 8.259 7.862 0.397 RESID 28 (N): N 117.531 117.531 118.309 -0.778 RESID 28 (N): HA 4.429 4.429 4.354 0.075 RESID 28 (N): C 175.766 175.766 176.479 -0.713 RESID 28 (N): CA 55.852 55.852 56.357 -0.505 RESID 28 (N): CB 39.764 39.764 38.318 1.446 RESID 28 (N): H 7.853 7.853 8.031 -0.178 RESID 29 (A): N 120.505 120.505 121.200 -0.695 RESID 29 (A): HA 4.118 4.118 4.186 -0.068 RESID 29 (A): C 177.638 177.638 179.690 -2.052 RESID 29 (A): CA 53.303 53.303 54.270 -0.967 RESID 29 (A): CB 18.985 18.985 19.127 -0.142 RESID 29 (A): H 8.050 8.050 7.668 0.382 RESID 30 (K): N 116.476 116.476 119.169 -2.693 RESID 30 (K): HA 4.327 4.327 3.978 0.349 RESID 30 (K): C 176.192 176.192 178.754 -2.562 RESID 30 (K): CA 55.493 55.493 59.072 -3.579 RESID 30 (K): CB 31.831 31.831 32.269 -0.438 RESID 30 (K): H 7.771 7.771 7.934 -0.163 RESID 31 (A): N 122.457 122.457 121.831 0.626 RESID 31 (A): HA 4.129 4.129 4.124 0.005 RESID 31 (A): C 177.401 177.401 178.769 -1.368 RESID 31 (A): CA 53.738 53.738 54.333 -0.595 RESID 31 (A): CB 19.262 19.262 17.999 1.263 RESID 31 (A): H 7.924 7.924 7.887 0.037 RESID 32 (D): N 116.883 116.883 119.622 -2.739 RESID 32 (D): HA 4.425 4.425 4.573 -0.148 RESID 32 (D): C 176.690 176.690 178.310 -1.620 RESID 32 (D): CA 55.303 55.303 57.435 -2.132 RESID 32 (D): CB 40.220 40.220 40.406 -0.186 RESID 32 (D): H 8.401 8.401 8.312 0.089 RESID 33 (V): N 116.175 116.175 119.368 -3.193 RESID 33 (V): HA 4.082 4.082 3.788 0.294 RESID 33 (V): C 175.552 175.552 177.594 -2.042 RESID 33 (V): CA 62.761 62.761 65.768 -3.007 RESID 33 (V): CB 32.406 32.406 31.653 0.753 RESID 33 (V): H 7.665 7.665 7.635 0.030 RESID 34 (L): N 120.012 120.012 119.335 0.677 RESID 34 (L): HA 4.140 4.140 4.071 0.069 RESID 34 (L): C 176.382 176.382 178.472 -2.090 RESID 34 (L): CA 55.664 55.664 56.737 -1.073 RESID 34 (L): CB 42.486 42.486 41.046 1.440 RESID 34 (L): H 7.795 7.795 7.429 0.366 RESID 35 (F): N 116.572 116.572 115.949 0.623 RESID 35 (F): HA 4.595 4.595 4.310 0.285 RESID 35 (F): C 174.960 174.960 176.935 -1.975 RESID 35 (F): CA 57.734 57.734 61.219 -3.485 RESID 35 (F): CB 39.289 39.289 39.132 0.157 RESID 35 (F): H 7.793 7.793 7.524 0.269 RESID 36 (I): N 119.136 119.136 117.990 1.146 RESID 36 (I): HA 4.108 4.108 4.042 0.066 RESID 36 (I): C 174.975 174.975 176.413 -1.438 RESID 36 (I): CA 60.863 60.863 62.311 -1.448 RESID 36 (I): CB 39.010 39.010 38.639 0.371 RESID 36 (I): H 7.686 7.686 7.512 0.174 RESID 37 (A): N 127.555 127.555 122.693 4.862 RESID 37 (A): HA 4.513 4.513 4.312 0.201 RESID 37 (A): CA 50.437 50.437 50.600 -0.163 RESID 37 (A): CB 18.317 18.317 17.828 0.489 RESID 37 (A): H 8.169 8.169 7.577 0.592 RESID 38 (P): HA 4.385 4.385 4.224 0.161 RESID 38 (P): C 176.643 176.643 176.096 0.547 RESID 38 (P): CA 62.998 62.998 63.638 -0.639 RESID 38 (P): CB 31.849 31.849 32.003 -0.154 RESID 39 (R): N 121.037 121.037 121.975 -0.938 RESID 39 (R): HA 4.277 4.277 4.450 -0.173 RESID 39 (R): C 176.026 176.026 175.622 0.404 RESID 39 (R): CA 55.808 55.808 55.688 0.120 RESID 39 (R): CB 31.178 31.178 31.269 -0.091 RESID 39 (R): H 8.311 8.311 8.357 -0.046 RESID 40 (E): N 122.834 122.834 124.142 -1.308 RESID 40 (E): HA 4.284 4.284 4.663 -0.379 RESID 40 (E): CA 54.336 54.336 53.496 0.840 RESID 40 (E): CB 29.606 29.606 29.806 -0.200 RESID 40 (E): H 8.346 8.346 8.393 -0.047 RESID 41 (P): HA 4.332 4.332 4.366 -0.034 RESID 41 (P): C 177.496 177.496 177.002 0.494 RESID 41 (P): CA 63.793 63.793 62.994 0.799 RESID 41 (P): CB 31.794 31.794 31.924 -0.130 RESID 42 (G): N 108.890 108.890 107.713 1.177 RESID 42 (G): C 173.808 173.808 174.361 -0.553 RESID 42 (G): CA 45.233 45.233 45.010 0.223 RESID 42 (G): H 8.412 8.412 8.162 0.250 RESID 43 (A): N 123.534 123.534 119.886 3.648 RESID 43 (A): HA 4.297 4.297 4.001 0.296 RESID 43 (A): C 177.567 177.567 176.963 0.604 RESID 43 (A): CA 52.486 52.486 52.662 -0.176 RESID 43 (A): CB 19.425 19.425 17.959 1.466 RESID 43 (A): H 7.929 7.929 7.917 0.012 RESID 44 (V): N 118.351 118.351 119.232 -0.881 RESID 44 (V): HA 4.118 4.118 4.025 0.093 RESID 44 (V): C 175.647 175.647 175.989 -0.342 RESID 44 (V): CA 62.060 62.060 62.854 -0.794 RESID 44 (V): CB 32.901 32.901 31.029 1.871 RESID 44 (V): H 7.985 7.985 7.826 0.159 RESID 45 (S): N 119.089 119.089 122.239 -3.150 RESID 45 (S): HA 4.394 4.394 4.794 -0.400 RESID 45 (S): C 172.840 172.840 173.437 -0.597 RESID 45 (S): CA 57.993 57.993 57.971 0.022 RESID 45 (S): CB 64.261 64.261 64.338 -0.077 RESID 45 (S): H 8.081 8.081 8.340 -0.259 N HA C CA CB H RESID 3 (K): 1.359 0.201 -1.387 -1.994 -0.018 0.051 RESID 4 (E): -0.297 0.061 -2.072 -0.495 -0.083 0.400 RESID 5 (L): 0.420 0.094 -0.889 -1.054 0.994 0.281 RESID 6 (E): 1.701 0.036 -1.871 -0.445 ----- 0.480 RESID 7 (L): -1.391 ----- ----- -0.383 ----- 0.385 RESID 8 (I): 1.903 ----- ----- -0.419 ----- 0.613 RESID 9 (T): -1.380 ----- ----- 0.459 ----- -0.255 RESID 10 (L): -1.695 0.001 -0.967 -0.006 0.211 -0.246 RESID 11 (T): -2.269 0.241 ----- 0.827 ----- -0.069 RESID 12 (V): -0.945 -0.121 -0.560 0.803 ----- -0.195 RESID 13 (G): -1.995 ----- -1.295 0.654 ----- 0.380 RESID 14 (F): -2.554 -0.074 0.148 1.120 -0.365 0.097 RESID 15 (G): -1.114 ----- -1.509 0.572 ----- -0.061 RESID 16 (I): -2.196 -0.235 0.952 1.538 -0.333 0.676 RESID 17 (L): 1.907 0.014 -0.912 0.430 -0.255 0.209 RESID 18 (I): -1.137 0.032 -0.415 -0.055 -0.549 0.974 RESID 19 (F): -1.519 0.013 -0.385 0.240 -0.023 0.634 RESID 20 (S): -1.660 0.059 0.362 1.144 ----- 0.187 RESID 21 (L): 1.534 0.038 -0.401 0.166 -0.293 -0.118 RESID 22 (I): 0.391 0.029 0.707 0.482 0.212 0.664 RESID 23 (V): -0.654 -0.149 -0.783 0.631 0.376 1.140 RESID 24 (T): -1.896 0.315 0.075 0.984 ----- -0.376 RESID 25 (Y): -1.545 -0.107 0.429 0.248 0.318 0.635 RESID 26 (C): -1.989 -0.080 -0.713 -0.745 0.185 0.351 RESID 27 (I): -4.235 0.263 -0.939 -1.550 0.195 0.397 RESID 28 (N): -0.778 0.075 -0.713 -0.505 1.446 -0.178 RESID 29 (A): -0.695 -0.068 -2.052 -0.967 -0.142 0.382 RESID 30 (K): -2.693 0.349 -2.562 -3.579 -0.438 -0.163 RESID 31 (A): 0.626 0.005 -1.368 -0.595 1.263 0.037 RESID 32 (D): -2.739 -0.148 -1.620 -2.132 -0.186 0.089 RESID 33 (V): -3.193 0.294 -2.042 -3.007 0.753 0.030 RESID 34 (L): 0.677 0.069 -2.090 -1.073 1.440 0.366 RESID 35 (F): 0.623 0.285 -1.975 -3.485 0.157 0.269 RESID 36 (I): 1.146 0.066 -1.438 -1.448 0.371 0.174 RESID 37 (A): 4.862 0.201 ----- -0.163 0.489 0.592 RESID 38 (P): ----- 0.161 0.547 -0.639 -0.154 ----- RESID 39 (R): -0.938 -0.173 0.404 0.120 -0.091 -0.046 RESID 40 (E): -1.308 -0.379 ----- 0.840 -0.200 -0.047 RESID 41 (P): ----- -0.034 0.494 0.799 -0.130 ----- RESID 42 (G): 1.177 ----- -0.553 0.223 ----- 0.250 RESID 43 (A): 3.648 0.296 0.604 -0.176 1.466 0.012 RESID 44 (V): -0.881 0.093 -0.342 -0.794 1.871 0.159 RESID 45 (S): -3.150 -0.400 -0.597 0.022 -0.077 -0.259 DATA CS_STAT_INFO N RMS: 1.959 ppm Count: 42 Average Difference: 0.628 +/- 1.878 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 44 Average Difference: -0.041 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 38 Average Difference: 0.767 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 44 Average Difference: 0.362 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 0.679 ppm Count: 33 Average Difference: -0.274 +/- 0.631 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 42 Average Difference: -0.203 +/- 0.355 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 115.619 -0.547 RESID 2 (S): HA 4.322 4.322 4.189 0.133 RESID 2 (S): C 175.102 175.102 176.055 -0.953 RESID 2 (S): CA 58.862 58.862 60.186 -1.324 RESID 2 (S): CB 63.783 63.783 62.836 0.948 RESID 2 (S): H 8.287 8.287 8.552 -0.265 RESID 3 (K): N 122.944 122.944 119.647 3.297 RESID 3 (K): HA 4.223 4.223 4.025 0.198 RESID 3 (K): C 177.259 177.259 178.601 -1.342 RESID 3 (K): CA 57.484 57.484 58.975 -1.491 RESID 3 (K): CB 32.230 32.230 32.098 0.132 RESID 3 (K): H 8.418 8.418 8.277 0.141 RESID 4 (E): N 119.651 119.651 119.303 0.348 RESID 4 (E): HA 4.086 4.086 4.104 -0.018 RESID 4 (E): C 177.164 177.164 178.901 -1.737 RESID 4 (E): CA 58.874 58.874 58.766 0.108 RESID 4 (E): CB 29.407 29.407 29.021 0.386 RESID 4 (E): H 8.583 8.583 7.783 0.800 RESID 5 (L): N 119.754 119.754 120.876 -1.122 RESID 5 (L): HA 4.169 4.169 3.964 0.205 RESID 5 (L): C 178.517 178.517 179.134 -0.617 RESID 5 (L): CA 56.636 56.636 57.858 -1.222 RESID 5 (L): CB 41.930 41.930 41.696 0.234 RESID 5 (L): H 8.069 8.069 8.011 0.058 RESID 6 (E): N 121.615 121.615 120.324 1.291 RESID 6 (E): HA 4.088 4.088 4.042 0.046 RESID 6 (E): C 177.306 177.306 178.936 -1.630 RESID 6 (E): CA 59.008 59.008 59.599 -0.591 RESID 6 (E): H 8.367 8.367 8.209 0.158 RESID 7 (L): N 119.398 119.398 121.134 -1.736 RESID 7 (L): CA 57.826 57.826 58.117 -0.291 RESID 7 (L): H 8.215 8.215 7.645 0.570 RESID 8 (I): N 120.843 120.843 118.967 1.876 RESID 8 (I): CA 65.302 65.302 65.677 -0.374 RESID 8 (I): H 8.518 8.518 8.170 0.348 RESID 9 (T): N 115.829 115.829 117.225 -1.396 RESID 9 (T): CA 67.586 67.586 66.974 0.612 RESID 9 (T): H 7.782 7.782 7.748 0.034 RESID 10 (L): N 119.886 119.886 121.886 -2.000 RESID 10 (L): HA 3.954 3.954 4.043 -0.089 RESID 10 (L): C 177.875 177.875 178.379 -0.504 RESID 10 (L): CA 58.484 58.484 58.578 -0.094 RESID 10 (L): CB 41.962 41.962 41.931 0.031 RESID 10 (L): H 8.086 8.086 8.042 0.044 RESID 11 (T): N 114.351 114.351 116.359 -2.008 RESID 11 (T): HA 4.220 4.220 4.081 0.139 RESID 11 (T): CA 67.939 67.939 67.158 0.781 RESID 11 (T): H 8.033 8.033 7.806 0.227 RESID 12 (V): N 120.398 120.398 121.131 -0.733 RESID 12 (V): HA 3.568 3.568 3.759 -0.191 RESID 12 (V): C 177.733 177.733 178.293 -0.560 RESID 12 (V): CA 67.141 67.141 65.945 1.196 RESID 12 (V): H 8.263 8.263 8.230 0.033 RESID 13 (G): N 106.524 106.524 108.394 -1.870 RESID 13 (G): C 174.414 174.414 175.836 -1.422 RESID 13 (G): CA 47.836 47.836 47.162 0.674 RESID 13 (G): H 8.563 8.563 7.878 0.685 RESID 14 (F): N 120.589 120.589 123.089 -2.500 RESID 14 (F): HA 4.210 4.210 4.378 -0.168 RESID 14 (F): C 177.591 177.591 177.359 0.232 RESID 14 (F): CA 61.702 61.702 59.731 1.970 RESID 14 (F): CB 38.916 38.916 39.241 -0.325 RESID 14 (F): H 8.678 8.678 8.364 0.314 RESID 15 (G): N 106.691 106.691 107.859 -1.168 RESID 15 (G): C 174.533 174.533 175.893 -1.360 RESID 15 (G): CA 47.707 47.707 47.136 0.571 RESID 15 (G): H 8.582 8.582 8.520 0.062 RESID 16 (I): N 120.894 120.894 122.851 -1.957 RESID 16 (I): HA 3.640 3.640 3.802 -0.162 RESID 16 (I): C 178.658 178.658 177.432 1.226 RESID 16 (I): CA 65.430 65.430 64.401 1.029 RESID 16 (I): CB 37.188 37.188 38.101 -0.913 RESID 16 (I): H 8.599 8.599 7.712 0.887 RESID 17 (L): N 123.149 123.149 122.213 0.936 RESID 17 (L): HA 3.960 3.960 4.009 -0.049 RESID 17 (L): C 178.207 178.207 179.322 -1.115 RESID 17 (L): CA 58.861 58.861 58.134 0.727 RESID 17 (L): CB 41.613 41.613 42.122 -0.509 RESID 17 (L): H 8.206 8.206 7.799 0.407 RESID 18 (I): N 117.975 117.975 119.050 -1.075 RESID 18 (I): HA 3.562 3.562 3.456 0.106 RESID 18 (I): C 177.738 177.738 177.880 -0.142 RESID 18 (I): CA 64.569 64.569 65.180 -0.611 RESID 18 (I): CB 36.512 36.512 37.656 -1.144 RESID 18 (I): H 8.455 8.455 7.354 1.101 RESID 19 (F): N 119.303 119.303 120.405 -1.102 RESID 19 (F): HA 4.069 4.069 4.042 0.027 RESID 19 (F): C 177.069 177.069 177.011 0.058 RESID 19 (F): CA 61.951 61.951 62.058 -0.107 RESID 19 (F): CB 39.118 39.118 39.187 -0.069 RESID 19 (F): H 8.609 8.609 7.708 0.901 RESID 20 (S): N 114.834 114.834 115.915 -1.081 RESID 20 (S): HA 4.010 4.010 4.230 -0.220 RESID 20 (S): C 176.951 176.951 176.555 0.396 RESID 20 (S): CA 63.441 63.441 61.627 1.815 RESID 20 (S): H 8.571 8.571 8.631 -0.060 RESID 21 (L): N 124.956 124.956 123.503 1.453 RESID 21 (L): HA 4.052 4.052 4.073 -0.021 RESID 21 (L): C 178.041 178.041 178.382 -0.341 RESID 21 (L): CA 58.331 58.331 58.245 0.086 RESID 21 (L): CB 41.771 41.771 41.967 -0.196 RESID 21 (L): H 8.193 8.193 8.121 0.072 RESID 22 (I): N 119.365 119.365 119.005 0.360 RESID 22 (I): HA 3.602 3.602 3.582 0.020 RESID 22 (I): C 178.539 178.539 177.877 0.662 RESID 22 (I): CA 65.963 65.963 65.591 0.372 RESID 22 (I): CB 37.864 37.864 37.690 0.174 RESID 22 (I): H 8.131 8.131 7.652 0.479 RESID 23 (V): N 119.397 119.397 120.624 -1.227 RESID 23 (V): HA 3.342 3.342 3.530 -0.188 RESID 23 (V): C 177.330 177.330 177.876 -0.546 RESID 23 (V): CA 67.683 67.683 67.526 0.157 RESID 23 (V): CB 31.371 31.371 31.744 -0.372 RESID 23 (V): H 8.440 8.440 7.533 0.907 RESID 24 (T): N 114.854 114.854 116.890 -2.036 RESID 24 (T): HA 4.172 4.172 3.904 0.268 RESID 24 (T): C 176.382 176.382 176.196 0.186 RESID 24 (T): CA 68.010 68.010 67.174 0.836 RESID 24 (T): H 7.969 7.969 8.147 -0.178 RESID 25 (Y): N 121.421 121.421 123.278 -1.857 RESID 25 (Y): HA 4.010 4.010 4.101 -0.091 RESID 25 (Y): C 177.425 177.425 177.261 0.164 RESID 25 (Y): CA 62.436 62.436 61.983 0.453 RESID 25 (Y): CB 38.766 38.766 38.498 0.268 RESID 25 (Y): H 8.364 8.364 8.024 0.340 RESID 26 (C): N 116.170 116.170 117.799 -1.629 RESID 26 (C): HA 3.939 3.939 4.038 -0.099 RESID 26 (C): C 176.335 176.335 177.301 -0.966 RESID 26 (C): CA 64.243 64.243 63.318 0.925 RESID 26 (C): CB 27.470 27.470 26.302 1.167 RESID 26 (C): H 8.323 8.323 8.301 0.022 RESID 27 (I): N 116.693 116.693 121.450 -4.757 RESID 27 (I): HA 3.796 3.796 3.566 0.230 RESID 27 (I): C 176.737 176.737 177.978 -1.241 RESID 27 (I): CA 64.107 64.107 65.331 -1.224 RESID 27 (I): CB 37.875 37.875 36.970 0.905 RESID 27 (I): H 8.259 8.259 7.819 0.440 RESID 28 (N): N 117.531 117.531 117.893 -0.362 RESID 28 (N): HA 4.429 4.429 4.226 0.203 RESID 28 (N): C 175.766 175.766 177.561 -1.795 RESID 28 (N): CA 55.852 55.852 56.498 -0.645 RESID 28 (N): CB 39.764 39.764 38.438 1.327 RESID 28 (N): H 7.853 7.853 8.017 -0.164 RESID 29 (A): N 120.505 120.505 123.479 -2.974 RESID 29 (A): HA 4.118 4.118 3.853 0.265 RESID 29 (A): C 177.638 177.638 179.061 -1.423 RESID 29 (A): CA 53.303 53.303 54.886 -1.583 RESID 29 (A): CB 18.985 18.985 18.291 0.694 RESID 29 (A): H 8.050 8.050 7.737 0.313 RESID 30 (K): N 116.476 116.476 118.258 -1.782 RESID 30 (K): HA 4.327 4.327 3.922 0.405 RESID 30 (K): C 176.192 176.192 178.920 -2.728 RESID 30 (K): CA 55.493 55.493 59.278 -3.785 RESID 30 (K): CB 31.831 31.831 32.243 -0.412 RESID 30 (K): H 7.771 7.771 7.954 -0.183 RESID 31 (A): N 122.457 122.457 120.659 1.798 RESID 31 (A): HA 4.129 4.129 4.296 -0.167 RESID 31 (A): C 177.401 177.401 179.362 -1.961 RESID 31 (A): CA 53.738 53.738 54.993 -1.255 RESID 31 (A): CB 19.262 19.262 18.463 0.799 RESID 31 (A): H 7.924 7.924 7.845 0.079 RESID 32 (D): N 116.883 116.883 118.433 -1.550 RESID 32 (D): HA 4.425 4.425 4.596 -0.171 RESID 32 (D): C 176.690 176.690 177.845 -1.155 RESID 32 (D): CA 55.303 55.303 56.310 -1.007 RESID 32 (D): CB 40.220 40.220 40.509 -0.289 RESID 32 (D): H 8.401 8.401 7.954 0.447 RESID 33 (V): N 116.175 116.175 119.619 -3.444 RESID 33 (V): HA 4.082 4.082 3.930 0.152 RESID 33 (V): C 175.552 175.552 176.748 -1.196 RESID 33 (V): CA 62.761 62.761 64.991 -2.230 RESID 33 (V): CB 32.406 32.406 32.447 -0.041 RESID 33 (V): H 7.665 7.665 7.479 0.186 RESID 34 (L): N 120.012 120.012 119.134 0.878 RESID 34 (L): HA 4.140 4.140 4.330 -0.190 RESID 34 (L): C 176.382 176.382 177.771 -1.389 RESID 34 (L): CA 55.664 55.664 56.793 -1.129 RESID 34 (L): CB 42.486 42.486 42.960 -0.474 RESID 34 (L): H 7.795 7.795 7.609 0.186 RESID 35 (F): N 116.572 116.572 117.199 -0.627 RESID 35 (F): HA 4.595 4.595 4.415 0.180 RESID 35 (F): C 174.960 174.960 176.874 -1.914 RESID 35 (F): CA 57.734 57.734 58.465 -0.731 RESID 35 (F): CB 39.289 39.289 38.133 1.156 RESID 35 (F): H 7.793 7.793 7.837 -0.044 RESID 36 (I): N 119.136 119.136 119.373 -0.237 RESID 36 (I): HA 4.108 4.108 3.822 0.286 RESID 36 (I): C 174.975 174.975 176.902 -1.927 RESID 36 (I): CA 60.863 60.863 63.753 -2.890 RESID 36 (I): CB 39.010 39.010 37.928 1.082 RESID 36 (I): H 7.686 7.686 7.612 0.074 RESID 37 (A): N 127.555 127.555 121.242 6.313 RESID 37 (A): HA 4.513 4.513 4.324 0.189 RESID 37 (A): CA 50.437 50.437 50.637 -0.200 RESID 37 (A): CB 18.317 18.317 18.136 0.181 RESID 37 (A): H 8.169 8.169 8.082 0.087 RESID 38 (P): HA 4.385 4.385 4.447 -0.062 RESID 38 (P): C 176.643 176.643 176.237 0.406 RESID 38 (P): CA 62.998 62.998 62.483 0.515 RESID 38 (P): CB 31.849 31.849 32.493 -0.644 RESID 39 (R): N 121.037 121.037 120.437 0.600 RESID 39 (R): HA 4.277 4.277 4.294 -0.017 RESID 39 (R): C 176.026 176.026 176.371 -0.345 RESID 39 (R): CA 55.808 55.808 56.532 -0.724 RESID 39 (R): CB 31.178 31.178 30.026 1.152 RESID 39 (R): H 8.311 8.311 8.404 -0.093 RESID 40 (E): N 122.834 122.834 126.388 -3.554 RESID 40 (E): HA 4.284 4.284 4.764 -0.480 RESID 40 (E): CA 54.336 54.336 53.171 1.165 RESID 40 (E): CB 29.606 29.606 29.274 0.332 RESID 40 (E): H 8.346 8.346 8.522 -0.176 RESID 41 (P): HA 4.332 4.332 4.242 0.090 RESID 41 (P): C 177.496 177.496 177.895 -0.399 RESID 41 (P): CA 63.793 63.793 64.460 -0.667 RESID 41 (P): CB 31.794 31.794 31.469 0.325 RESID 42 (G): N 108.890 108.890 112.063 -3.173 RESID 42 (G): C 173.808 173.808 174.865 -1.057 RESID 42 (G): CA 45.233 45.233 45.610 -0.377 RESID 42 (G): H 8.412 8.412 8.633 -0.221 RESID 43 (A): N 123.534 123.534 124.808 -1.274 RESID 43 (A): HA 4.297 4.297 4.176 0.121 RESID 43 (A): C 177.567 177.567 178.288 -0.721 RESID 43 (A): CA 52.486 52.486 53.193 -0.707 RESID 43 (A): CB 19.425 19.425 19.140 0.285 RESID 43 (A): H 7.929 7.929 7.648 0.281 RESID 44 (V): N 118.351 118.351 119.805 -1.454 RESID 44 (V): HA 4.118 4.118 3.901 0.217 RESID 44 (V): C 175.647 175.647 175.597 0.050 RESID 44 (V): CA 62.060 62.060 62.263 -0.203 RESID 44 (V): CB 32.901 32.901 30.838 2.063 RESID 44 (V): H 7.985 7.985 7.861 0.124 RESID 45 (S): N 119.089 119.089 123.206 -4.117 RESID 45 (S): HA 4.394 4.394 3.842 0.552 RESID 45 (S): C 172.840 172.840 174.578 -1.738 RESID 45 (S): CA 57.993 57.993 58.124 -0.131 RESID 45 (S): CB 64.261 64.261 63.692 0.569 RESID 45 (S): H 8.081 8.081 8.115 -0.034 N HA C CA CB H RESID 3 (K): 3.297 0.198 -1.342 -1.491 0.132 0.141 RESID 4 (E): 0.348 -0.018 -1.737 0.108 0.386 0.800 RESID 5 (L): -1.122 0.205 -0.617 -1.222 0.234 0.058 RESID 6 (E): 1.291 0.046 -1.630 -0.591 ----- 0.158 RESID 7 (L): -1.736 ----- ----- -0.291 ----- 0.570 RESID 8 (I): 1.876 ----- ----- -0.374 ----- 0.348 RESID 9 (T): -1.396 ----- ----- 0.612 ----- 0.034 RESID 10 (L): -2.000 -0.089 -0.504 -0.094 0.031 0.044 RESID 11 (T): -2.008 0.139 ----- 0.781 ----- 0.227 RESID 12 (V): -0.733 -0.191 -0.560 1.196 ----- 0.033 RESID 13 (G): -1.870 ----- -1.422 0.674 ----- 0.685 RESID 14 (F): -2.500 -0.168 0.232 1.970 -0.325 0.314 RESID 15 (G): -1.168 ----- -1.360 0.571 ----- 0.062 RESID 16 (I): -1.957 -0.162 1.226 1.029 -0.913 0.887 RESID 17 (L): 0.936 -0.049 -1.115 0.727 -0.509 0.407 RESID 18 (I): -1.075 0.106 -0.142 -0.611 -1.144 1.101 RESID 19 (F): -1.102 0.027 0.058 -0.107 -0.069 0.901 RESID 20 (S): -1.081 -0.220 0.396 1.815 ----- -0.060 RESID 21 (L): 1.453 -0.021 -0.341 0.086 -0.196 0.072 RESID 22 (I): 0.360 0.020 0.662 0.372 0.174 0.479 RESID 23 (V): -1.227 -0.188 -0.546 0.157 -0.372 0.907 RESID 24 (T): -2.036 0.268 0.186 0.836 ----- -0.178 RESID 25 (Y): -1.857 -0.091 0.164 0.453 0.268 0.340 RESID 26 (C): -1.629 -0.099 -0.966 0.925 1.167 0.022 RESID 27 (I): -4.757 0.230 -1.241 -1.224 0.905 0.440 RESID 28 (N): -0.362 0.203 -1.795 -0.645 1.327 -0.164 RESID 29 (A): -2.974 0.265 -1.423 -1.583 0.694 0.313 RESID 30 (K): -1.782 0.405 -2.728 -3.785 -0.412 -0.183 RESID 31 (A): 1.798 -0.167 -1.961 -1.255 0.799 0.079 RESID 32 (D): -1.550 -0.171 -1.155 -1.007 -0.289 0.447 RESID 33 (V): -3.444 0.152 -1.196 -2.230 -0.041 0.186 RESID 34 (L): 0.878 -0.190 -1.389 -1.129 -0.474 0.186 RESID 35 (F): -0.627 0.180 -1.914 -0.731 1.156 -0.044 RESID 36 (I): -0.237 0.286 -1.927 -2.890 1.082 0.074 RESID 37 (A): 6.313 0.189 ----- -0.200 0.181 0.087 RESID 38 (P): ----- -0.062 0.406 0.515 -0.644 ----- RESID 39 (R): 0.600 -0.017 -0.345 -0.724 1.152 -0.093 RESID 40 (E): -3.554 -0.480 ----- 1.165 0.332 -0.176 RESID 41 (P): ----- 0.090 -0.399 -0.667 0.325 ----- RESID 42 (G): -3.173 ----- -1.057 -0.377 ----- -0.221 RESID 43 (A): -1.274 0.121 -0.721 -0.707 0.285 0.281 RESID 44 (V): -1.454 0.217 0.050 -0.203 2.063 0.124 RESID 45 (S): -4.117 0.552 -1.738 -0.131 0.569 -0.034 DATA CS_STAT_INFO N RMS: 2.192 ppm Count: 42 Average Difference: 0.886 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 44 Average Difference: -0.039 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 38 Average Difference: 0.812 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 44 Average Difference: 0.264 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 0.751 ppm Count: 33 Average Difference: -0.267 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 42 Average Difference: -0.224 +/- 0.340 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 115.550 -0.478 RESID 2 (S): HA 4.322 4.322 4.114 0.208 RESID 2 (S): C 175.102 175.102 175.347 -0.245 RESID 2 (S): CA 58.862 58.862 58.932 -0.070 RESID 2 (S): CB 63.783 63.783 62.910 0.873 RESID 2 (S): H 8.287 8.287 8.538 -0.251 RESID 3 (K): N 122.944 122.944 121.811 1.133 RESID 3 (K): HA 4.223 4.223 4.005 0.218 RESID 3 (K): C 177.259 177.259 178.288 -1.029 RESID 3 (K): CA 57.484 57.484 59.115 -1.631 RESID 3 (K): CB 32.230 32.230 32.434 -0.204 RESID 3 (K): H 8.418 8.418 8.508 -0.090 RESID 4 (E): N 119.651 119.651 119.163 0.488 RESID 4 (E): HA 4.086 4.086 4.071 0.015 RESID 4 (E): C 177.164 177.164 178.700 -1.536 RESID 4 (E): CA 58.874 58.874 59.410 -0.536 RESID 4 (E): CB 29.407 29.407 29.157 0.250 RESID 4 (E): H 8.583 8.583 8.667 -0.084 RESID 5 (L): N 119.754 119.754 120.119 -0.365 RESID 5 (L): HA 4.169 4.169 3.987 0.181 RESID 5 (L): C 178.517 178.517 179.203 -0.686 RESID 5 (L): CA 56.636 56.636 57.900 -1.264 RESID 5 (L): CB 41.930 41.930 41.591 0.339 RESID 5 (L): H 8.069 8.069 7.992 0.077 RESID 6 (E): N 121.615 121.615 119.675 1.940 RESID 6 (E): HA 4.088 4.088 4.003 0.085 RESID 6 (E): C 177.306 177.306 179.087 -1.781 RESID 6 (E): CA 59.008 59.008 59.300 -0.292 RESID 6 (E): H 8.367 8.367 8.076 0.291 RESID 7 (L): N 119.398 119.398 121.277 -1.879 RESID 7 (L): CA 57.826 57.826 58.230 -0.404 RESID 7 (L): H 8.215 8.215 8.103 0.112 RESID 8 (I): N 120.843 120.843 118.677 2.166 RESID 8 (I): CA 65.302 65.302 65.392 -0.090 RESID 8 (I): H 8.518 8.518 8.255 0.263 RESID 9 (T): N 115.829 115.829 117.180 -1.351 RESID 9 (T): CA 67.586 67.586 67.255 0.331 RESID 9 (T): H 7.782 7.782 7.721 0.061 RESID 10 (L): N 119.886 119.886 121.981 -2.095 RESID 10 (L): HA 3.954 3.954 4.040 -0.086 RESID 10 (L): C 177.875 177.875 178.943 -1.068 RESID 10 (L): CA 58.484 58.484 58.571 -0.087 RESID 10 (L): CB 41.962 41.962 41.559 0.403 RESID 10 (L): H 8.086 8.086 8.074 0.012 RESID 11 (T): N 114.351 114.351 116.371 -2.020 RESID 11 (T): HA 4.220 4.220 4.010 0.210 RESID 11 (T): CA 67.939 67.939 67.354 0.585 RESID 11 (T): H 8.033 8.033 7.737 0.296 RESID 12 (V): N 120.398 120.398 120.623 -0.225 RESID 12 (V): HA 3.568 3.568 3.793 -0.225 RESID 12 (V): C 177.733 177.733 178.299 -0.566 RESID 12 (V): CA 67.141 67.141 66.186 0.955 RESID 12 (V): H 8.263 8.263 8.141 0.122 RESID 13 (G): N 106.524 106.524 108.743 -2.219 RESID 13 (G): C 174.414 174.414 175.750 -1.336 RESID 13 (G): CA 47.836 47.836 47.106 0.730 RESID 13 (G): H 8.563 8.563 8.129 0.434 RESID 14 (F): N 120.589 120.589 122.904 -2.315 RESID 14 (F): HA 4.210 4.210 4.399 -0.189 RESID 14 (F): C 177.591 177.591 177.222 0.369 RESID 14 (F): CA 61.702 61.702 60.208 1.494 RESID 14 (F): CB 38.916 38.916 39.442 -0.526 RESID 14 (F): H 8.678 8.678 8.801 -0.123 RESID 15 (G): N 106.691 106.691 108.023 -1.332 RESID 15 (G): C 174.533 174.533 176.043 -1.510 RESID 15 (G): CA 47.707 47.707 47.201 0.506 RESID 15 (G): H 8.582 8.582 8.665 -0.083 RESID 16 (I): N 120.894 120.894 122.659 -1.765 RESID 16 (I): HA 3.640 3.640 3.950 -0.310 RESID 16 (I): C 178.658 178.658 177.654 1.004 RESID 16 (I): CA 65.430 65.430 63.643 1.787 RESID 16 (I): CB 37.188 37.188 37.573 -0.385 RESID 16 (I): H 8.599 8.599 7.790 0.809 RESID 17 (L): N 123.149 123.149 121.970 1.179 RESID 17 (L): HA 3.960 3.960 3.995 -0.035 RESID 17 (L): C 178.207 178.207 179.472 -1.265 RESID 17 (L): CA 58.861 58.861 58.099 0.763 RESID 17 (L): CB 41.613 41.613 41.992 -0.380 RESID 17 (L): H 8.206 8.206 7.571 0.635 RESID 18 (I): N 117.975 117.975 119.103 -1.128 RESID 18 (I): HA 3.562 3.562 3.543 0.019 RESID 18 (I): C 177.738 177.738 178.053 -0.315 RESID 18 (I): CA 64.569 64.569 64.415 0.154 RESID 18 (I): CB 36.512 36.512 36.948 -0.436 RESID 18 (I): H 8.455 8.455 7.460 0.995 RESID 19 (F): N 119.303 119.303 120.713 -1.410 RESID 19 (F): HA 4.069 4.069 4.054 0.015 RESID 19 (F): C 177.069 177.069 177.169 -0.100 RESID 19 (F): CA 61.951 61.951 61.591 0.360 RESID 19 (F): CB 39.118 39.118 39.090 0.028 RESID 19 (F): H 8.609 8.609 7.854 0.755 RESID 20 (S): N 114.834 114.834 115.973 -1.139 RESID 20 (S): HA 4.010 4.010 3.545 0.465 RESID 20 (S): C 176.951 176.951 176.468 0.483 RESID 20 (S): CA 63.441 63.441 61.387 2.054 RESID 20 (S): H 8.571 8.571 8.220 0.351 RESID 21 (L): N 124.956 124.956 123.895 1.061 RESID 21 (L): HA 4.052 4.052 3.928 0.124 RESID 21 (L): C 178.041 178.041 178.602 -0.561 RESID 21 (L): CA 58.331 58.331 58.231 0.100 RESID 21 (L): CB 41.771 41.771 42.025 -0.254 RESID 21 (L): H 8.193 8.193 8.142 0.051 RESID 22 (I): N 119.365 119.365 118.263 1.102 RESID 22 (I): HA 3.602 3.602 3.611 -0.009 RESID 22 (I): C 178.539 178.539 177.764 0.775 RESID 22 (I): CA 65.963 65.963 65.345 0.618 RESID 22 (I): CB 37.864 37.864 37.708 0.156 RESID 22 (I): H 8.131 8.131 7.725 0.406 RESID 23 (V): N 119.397 119.397 120.245 -0.848 RESID 23 (V): HA 3.342 3.342 3.582 -0.240 RESID 23 (V): C 177.330 177.330 178.103 -0.773 RESID 23 (V): CA 67.683 67.683 66.025 1.658 RESID 23 (V): CB 31.371 31.371 30.765 0.606 RESID 23 (V): H 8.440 8.440 7.335 1.105 RESID 24 (T): N 114.854 114.854 117.489 -2.635 RESID 24 (T): HA 4.172 4.172 3.881 0.291 RESID 24 (T): C 176.382 176.382 176.470 -0.088 RESID 24 (T): CA 68.010 68.010 67.383 0.627 RESID 24 (T): H 7.969 7.969 8.593 -0.624 RESID 25 (Y): N 121.421 121.421 123.798 -2.377 RESID 25 (Y): HA 4.010 4.010 4.228 -0.218 RESID 25 (Y): C 177.425 177.425 177.610 -0.185 RESID 25 (Y): CA 62.436 62.436 62.005 0.431 RESID 25 (Y): CB 38.766 38.766 38.128 0.638 RESID 25 (Y): H 8.364 8.364 7.928 0.436 RESID 26 (C): N 116.170 116.170 118.025 -1.855 RESID 26 (C): HA 3.939 3.939 3.891 0.048 RESID 26 (C): C 176.335 176.335 177.030 -0.695 RESID 26 (C): CA 64.243 64.243 64.745 -0.502 RESID 26 (C): CB 27.470 27.470 27.610 -0.140 RESID 26 (C): H 8.323 8.323 7.816 0.507 RESID 27 (I): N 116.693 116.693 120.872 -4.179 RESID 27 (I): HA 3.796 3.796 3.478 0.318 RESID 27 (I): C 176.737 176.737 177.365 -0.628 RESID 27 (I): CA 64.107 64.107 65.671 -1.564 RESID 27 (I): CB 37.875 37.875 37.813 0.062 RESID 27 (I): H 8.259 8.259 8.101 0.158 RESID 28 (N): N 117.531 117.531 118.403 -0.872 RESID 28 (N): HA 4.429 4.429 4.260 0.169 RESID 28 (N): C 175.766 175.766 177.485 -1.719 RESID 28 (N): CA 55.852 55.852 56.883 -1.031 RESID 28 (N): CB 39.764 39.764 38.038 1.726 RESID 28 (N): H 7.853 7.853 8.268 -0.415 RESID 29 (A): N 120.505 120.505 123.172 -2.667 RESID 29 (A): HA 4.118 4.118 3.967 0.151 RESID 29 (A): C 177.638 177.638 179.230 -1.592 RESID 29 (A): CA 53.303 53.303 54.820 -1.517 RESID 29 (A): CB 18.985 18.985 18.326 0.659 RESID 29 (A): H 8.050 8.050 7.661 0.389 RESID 30 (K): N 116.476 116.476 117.322 -0.846 RESID 30 (K): HA 4.327 4.327 4.008 0.319 RESID 30 (K): C 176.192 176.192 177.514 -1.322 RESID 30 (K): CA 55.493 55.493 58.648 -3.155 RESID 30 (K): CB 31.831 31.831 32.195 -0.364 RESID 30 (K): H 7.771 7.771 7.835 -0.064 RESID 31 (A): N 122.457 122.457 120.420 2.037 RESID 31 (A): HA 4.129 4.129 4.470 -0.341 RESID 31 (A): C 177.401 177.401 179.713 -2.312 RESID 31 (A): CA 53.738 53.738 53.911 -0.173 RESID 31 (A): CB 19.262 19.262 19.735 -0.473 RESID 31 (A): H 7.924 7.924 7.706 0.218 RESID 32 (D): N 116.883 116.883 120.903 -4.020 RESID 32 (D): HA 4.425 4.425 4.487 -0.062 RESID 32 (D): C 176.690 176.690 178.457 -1.767 RESID 32 (D): CA 55.303 55.303 57.549 -2.246 RESID 32 (D): CB 40.220 40.220 40.452 -0.232 RESID 32 (D): H 8.401 8.401 8.316 0.085 RESID 33 (V): N 116.175 116.175 119.330 -3.155 RESID 33 (V): HA 4.082 4.082 3.702 0.380 RESID 33 (V): C 175.552 175.552 177.794 -2.242 RESID 33 (V): CA 62.761 62.761 65.697 -2.936 RESID 33 (V): CB 32.406 32.406 31.308 1.098 RESID 33 (V): H 7.665 7.665 7.689 -0.024 RESID 34 (L): N 120.012 120.012 119.561 0.451 RESID 34 (L): HA 4.140 4.140 4.108 0.032 RESID 34 (L): C 176.382 176.382 178.358 -1.976 RESID 34 (L): CA 55.664 55.664 57.127 -1.463 RESID 34 (L): CB 42.486 42.486 42.091 0.395 RESID 34 (L): H 7.795 7.795 7.672 0.123 RESID 35 (F): N 116.572 116.572 115.781 0.791 RESID 35 (F): HA 4.595 4.595 4.311 0.284 RESID 35 (F): C 174.960 174.960 176.897 -1.937 RESID 35 (F): CA 57.734 57.734 60.615 -2.881 RESID 35 (F): CB 39.289 39.289 39.277 0.012 RESID 35 (F): H 7.793 7.793 7.742 0.051 RESID 36 (I): N 119.136 119.136 118.452 0.684 RESID 36 (I): HA 4.108 4.108 4.219 -0.111 RESID 36 (I): C 174.975 174.975 176.179 -1.204 RESID 36 (I): CA 60.863 60.863 61.936 -1.073 RESID 36 (I): CB 39.010 39.010 38.912 0.098 RESID 36 (I): H 7.686 7.686 7.615 0.071 RESID 37 (A): N 127.555 127.555 121.549 6.006 RESID 37 (A): HA 4.513 4.513 4.820 -0.307 RESID 37 (A): CA 50.437 50.437 49.346 1.091 RESID 37 (A): CB 18.317 18.317 18.618 -0.301 RESID 37 (A): H 8.169 8.169 7.600 0.569 RESID 38 (P): HA 4.385 4.385 4.397 -0.012 RESID 38 (P): C 176.643 176.643 176.940 -0.297 RESID 38 (P): CA 62.998 62.998 62.346 0.652 RESID 38 (P): CB 31.849 31.849 32.369 -0.520 RESID 39 (R): N 121.037 121.037 121.034 0.003 RESID 39 (R): HA 4.277 4.277 4.203 0.074 RESID 39 (R): C 176.026 176.026 176.183 -0.157 RESID 39 (R): CA 55.808 55.808 56.183 -0.375 RESID 39 (R): CB 31.178 31.178 30.877 0.301 RESID 39 (R): H 8.311 8.311 8.395 -0.084 RESID 40 (E): N 122.834 122.834 122.112 0.722 RESID 40 (E): HA 4.284 4.284 4.230 0.054 RESID 40 (E): CA 54.336 54.336 55.895 -1.559 RESID 40 (E): CB 29.606 29.606 29.909 -0.303 RESID 40 (E): H 8.346 8.346 8.516 -0.170 RESID 41 (P): HA 4.332 4.332 4.348 -0.016 RESID 41 (P): C 177.496 177.496 176.614 0.882 RESID 41 (P): CA 63.793 63.793 62.986 0.807 RESID 41 (P): CB 31.794 31.794 32.258 -0.464 RESID 42 (G): N 108.890 108.890 107.094 1.796 RESID 42 (G): C 173.808 173.808 173.604 0.204 RESID 42 (G): CA 45.233 45.233 44.974 0.260 RESID 42 (G): H 8.412 8.412 7.997 0.415 RESID 43 (A): N 123.534 123.534 120.377 3.157 RESID 43 (A): HA 4.297 4.297 4.047 0.250 RESID 43 (A): C 177.567 177.567 177.021 0.546 RESID 43 (A): CA 52.486 52.486 52.330 0.156 RESID 43 (A): CB 19.425 19.425 19.135 0.290 RESID 43 (A): H 7.929 7.929 7.495 0.434 RESID 44 (V): N 118.351 118.351 121.052 -2.701 RESID 44 (V): HA 4.118 4.118 3.861 0.257 RESID 44 (V): C 175.647 175.647 175.650 -0.003 RESID 44 (V): CA 62.060 62.060 63.138 -1.078 RESID 44 (V): CB 32.901 32.901 31.685 1.216 RESID 44 (V): H 7.985 7.985 8.233 -0.248 RESID 45 (S): N 119.089 119.089 124.513 -5.424 RESID 45 (S): HA 4.394 4.394 4.436 -0.042 RESID 45 (S): C 172.840 172.840 174.281 -1.441 RESID 45 (S): CA 57.993 57.993 57.424 0.569 RESID 45 (S): CB 64.261 64.261 63.077 1.184 RESID 45 (S): H 8.081 8.081 8.087 -0.006 N HA C CA CB H RESID 3 (K): 1.133 0.218 -1.029 -1.631 -0.204 -0.090 RESID 4 (E): 0.488 0.015 -1.536 -0.536 0.250 -0.084 RESID 5 (L): -0.365 0.181 -0.686 -1.264 0.339 0.077 RESID 6 (E): 1.940 0.085 -1.781 -0.292 ----- 0.291 RESID 7 (L): -1.879 ----- ----- -0.404 ----- 0.112 RESID 8 (I): 2.166 ----- ----- -0.090 ----- 0.263 RESID 9 (T): -1.351 ----- ----- 0.331 ----- 0.061 RESID 10 (L): -2.095 -0.086 -1.068 -0.087 0.403 0.012 RESID 11 (T): -2.020 0.210 ----- 0.585 ----- 0.296 RESID 12 (V): -0.225 -0.225 -0.566 0.955 ----- 0.122 RESID 13 (G): -2.219 ----- -1.336 0.730 ----- 0.434 RESID 14 (F): -2.315 -0.189 0.369 1.494 -0.526 -0.123 RESID 15 (G): -1.332 ----- -1.510 0.506 ----- -0.083 RESID 16 (I): -1.765 -0.310 1.004 1.787 -0.385 0.809 RESID 17 (L): 1.179 -0.035 -1.265 0.763 -0.380 0.635 RESID 18 (I): -1.128 0.019 -0.315 0.154 -0.436 0.995 RESID 19 (F): -1.410 0.015 -0.100 0.360 0.028 0.755 RESID 20 (S): -1.139 0.465 0.483 2.054 ----- 0.351 RESID 21 (L): 1.061 0.124 -0.561 0.100 -0.254 0.051 RESID 22 (I): 1.102 -0.009 0.775 0.618 0.156 0.406 RESID 23 (V): -0.848 -0.240 -0.773 1.658 0.606 1.105 RESID 24 (T): -2.635 0.291 -0.088 0.627 ----- -0.624 RESID 25 (Y): -2.377 -0.218 -0.185 0.431 0.638 0.436 RESID 26 (C): -1.855 0.048 -0.695 -0.502 -0.140 0.507 RESID 27 (I): -4.179 0.318 -0.628 -1.564 0.062 0.158 RESID 28 (N): -0.872 0.169 -1.719 -1.031 1.726 -0.415 RESID 29 (A): -2.667 0.151 -1.592 -1.517 0.659 0.389 RESID 30 (K): -0.846 0.319 -1.322 -3.155 -0.364 -0.064 RESID 31 (A): 2.037 -0.341 -2.312 -0.173 -0.473 0.218 RESID 32 (D): -4.020 -0.062 -1.767 -2.246 -0.232 0.085 RESID 33 (V): -3.155 0.380 -2.242 -2.936 1.098 -0.024 RESID 34 (L): 0.451 0.032 -1.976 -1.463 0.395 0.123 RESID 35 (F): 0.791 0.284 -1.937 -2.881 0.012 0.051 RESID 36 (I): 0.684 -0.111 -1.204 -1.073 0.098 0.071 RESID 37 (A): 6.006 -0.307 ----- 1.091 -0.301 0.569 RESID 38 (P): ----- -0.012 -0.297 0.652 -0.520 ----- RESID 39 (R): 0.003 0.074 -0.157 -0.375 0.301 -0.084 RESID 40 (E): 0.722 0.054 ----- -1.559 -0.303 -0.170 RESID 41 (P): ----- -0.016 0.882 0.807 -0.464 ----- RESID 42 (G): 1.796 ----- 0.204 0.260 ----- 0.415 RESID 43 (A): 3.157 0.250 0.546 0.156 0.290 0.434 RESID 44 (V): -2.701 0.257 -0.003 -1.078 1.216 -0.248 RESID 45 (S): -5.424 -0.042 -1.441 0.569 1.184 -0.006 DATA CS_STAT_INFO N RMS: 2.228 ppm Count: 42 Average Difference: 0.633 +/- 2.162 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 44 Average Difference: -0.045 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 38 Average Difference: 0.739 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 44 Average Difference: 0.210 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 0.596 ppm Count: 33 Average Difference: -0.162 +/- 0.582 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 42 Average Difference: -0.190 +/- 0.357 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 115.598 -0.526 RESID 2 (S): HA 4.322 4.322 4.042 0.280 RESID 2 (S): C 175.102 175.102 176.363 -1.261 RESID 2 (S): CA 58.862 58.862 61.655 -2.793 RESID 2 (S): CB 63.783 63.783 62.949 0.834 RESID 2 (S): H 8.287 8.287 8.461 -0.174 RESID 3 (K): N 122.944 122.944 120.510 2.434 RESID 3 (K): HA 4.223 4.223 4.110 0.113 RESID 3 (K): C 177.259 177.259 178.417 -1.158 RESID 3 (K): CA 57.484 57.484 59.343 -1.859 RESID 3 (K): CB 32.230 32.230 32.075 0.155 RESID 3 (K): H 8.418 8.418 8.463 -0.045 RESID 4 (E): N 119.651 119.651 118.207 1.444 RESID 4 (E): HA 4.086 4.086 4.014 0.072 RESID 4 (E): C 177.164 177.164 179.154 -1.990 RESID 4 (E): CA 58.874 58.874 59.613 -0.739 RESID 4 (E): CB 29.407 29.407 29.309 0.098 RESID 4 (E): H 8.583 8.583 8.333 0.250 RESID 5 (L): N 119.754 119.754 120.151 -0.397 RESID 5 (L): HA 4.169 4.169 3.959 0.210 RESID 5 (L): C 178.517 178.517 179.056 -0.539 RESID 5 (L): CA 56.636 56.636 58.134 -1.498 RESID 5 (L): CB 41.930 41.930 41.870 0.060 RESID 5 (L): H 8.069 8.069 8.678 -0.609 RESID 6 (E): N 121.615 121.615 120.074 1.541 RESID 6 (E): HA 4.088 4.088 4.001 0.087 RESID 6 (E): C 177.306 177.306 179.126 -1.820 RESID 6 (E): CA 59.008 59.008 59.659 -0.651 RESID 6 (E): H 8.367 8.367 8.201 0.166 RESID 7 (L): N 119.398 119.398 120.677 -1.279 RESID 7 (L): CA 57.826 57.826 58.554 -0.728 RESID 7 (L): H 8.215 8.215 8.228 -0.013 RESID 8 (I): N 120.843 120.843 119.102 1.741 RESID 8 (I): CA 65.302 65.302 64.926 0.376 RESID 8 (I): H 8.518 8.518 7.691 0.827 RESID 9 (T): N 115.829 115.829 117.352 -1.523 RESID 9 (T): CA 67.586 67.586 66.907 0.678 RESID 9 (T): H 7.782 7.782 8.371 -0.589 RESID 10 (L): N 119.886 119.886 121.769 -1.883 RESID 10 (L): HA 3.954 3.954 4.054 -0.100 RESID 10 (L): C 177.875 177.875 178.596 -0.721 RESID 10 (L): CA 58.484 58.484 58.652 -0.168 RESID 10 (L): CB 41.962 41.962 41.766 0.196 RESID 10 (L): H 8.086 8.086 8.509 -0.423 RESID 11 (T): N 114.351 114.351 116.449 -2.098 RESID 11 (T): HA 4.220 4.220 4.075 0.145 RESID 11 (T): CA 67.939 67.939 67.015 0.924 RESID 11 (T): H 8.033 8.033 8.097 -0.064 RESID 12 (V): N 120.398 120.398 120.486 -0.088 RESID 12 (V): HA 3.568 3.568 3.801 -0.233 RESID 12 (V): C 177.733 177.733 178.330 -0.597 RESID 12 (V): CA 67.141 67.141 65.872 1.269 RESID 12 (V): H 8.263 8.263 8.148 0.115 RESID 13 (G): N 106.524 106.524 109.072 -2.548 RESID 13 (G): C 174.414 174.414 175.752 -1.338 RESID 13 (G): CA 47.836 47.836 47.168 0.668 RESID 13 (G): H 8.563 8.563 7.999 0.564 RESID 14 (F): N 120.589 120.589 122.967 -2.378 RESID 14 (F): HA 4.210 4.210 4.487 -0.277 RESID 14 (F): C 177.591 177.591 177.280 0.311 RESID 14 (F): CA 61.702 61.702 59.604 2.098 RESID 14 (F): CB 38.916 38.916 39.472 -0.556 RESID 14 (F): H 8.678 8.678 8.401 0.277 RESID 15 (G): N 106.691 106.691 107.852 -1.161 RESID 15 (G): C 174.533 174.533 176.079 -1.546 RESID 15 (G): CA 47.707 47.707 47.213 0.494 RESID 15 (G): H 8.582 8.582 8.786 -0.204 RESID 16 (I): N 120.894 120.894 122.533 -1.639 RESID 16 (I): HA 3.640 3.640 3.938 -0.298 RESID 16 (I): C 178.658 178.658 177.547 1.111 RESID 16 (I): CA 65.430 65.430 63.714 1.716 RESID 16 (I): CB 37.188 37.188 37.536 -0.348 RESID 16 (I): H 8.599 8.599 7.640 0.959 RESID 17 (L): N 123.149 123.149 122.446 0.703 RESID 17 (L): HA 3.960 3.960 4.053 -0.093 RESID 17 (L): C 178.207 178.207 179.381 -1.174 RESID 17 (L): CA 58.861 58.861 58.472 0.389 RESID 17 (L): CB 41.613 41.613 41.803 -0.190 RESID 17 (L): H 8.206 8.206 7.636 0.570 RESID 18 (I): N 117.975 117.975 118.795 -0.820 RESID 18 (I): HA 3.562 3.562 3.522 0.040 RESID 18 (I): C 177.738 177.738 178.090 -0.352 RESID 18 (I): CA 64.569 64.569 64.598 -0.029 RESID 18 (I): CB 36.512 36.512 36.843 -0.331 RESID 18 (I): H 8.455 8.455 7.500 0.955 RESID 19 (F): N 119.303 119.303 121.362 -2.059 RESID 19 (F): HA 4.069 4.069 4.041 0.028 RESID 19 (F): C 177.069 177.069 177.171 -0.102 RESID 19 (F): CA 61.951 61.951 61.797 0.154 RESID 19 (F): CB 39.118 39.118 38.961 0.157 RESID 19 (F): H 8.609 8.609 7.846 0.763 RESID 20 (S): N 114.834 114.834 115.759 -0.925 RESID 20 (S): HA 4.010 4.010 3.981 0.029 RESID 20 (S): C 176.951 176.951 176.519 0.432 RESID 20 (S): CA 63.441 63.441 61.363 2.078 RESID 20 (S): H 8.571 8.571 8.524 0.047 RESID 21 (L): N 124.956 124.956 123.599 1.357 RESID 21 (L): HA 4.052 4.052 4.045 0.007 RESID 21 (L): C 178.041 178.041 178.461 -0.420 RESID 21 (L): CA 58.331 58.331 57.919 0.412 RESID 21 (L): CB 41.771 41.771 41.752 0.019 RESID 21 (L): H 8.193 8.193 8.146 0.047 RESID 22 (I): N 119.365 119.365 118.695 0.670 RESID 22 (I): HA 3.602 3.602 3.568 0.034 RESID 22 (I): C 178.539 178.539 177.826 0.713 RESID 22 (I): CA 65.963 65.963 65.640 0.323 RESID 22 (I): CB 37.864 37.864 37.765 0.099 RESID 22 (I): H 8.131 8.131 7.808 0.323 RESID 23 (V): N 119.397 119.397 120.486 -1.089 RESID 23 (V): HA 3.342 3.342 3.431 -0.089 RESID 23 (V): C 177.330 177.330 177.722 -0.392 RESID 23 (V): CA 67.683 67.683 67.285 0.398 RESID 23 (V): CB 31.371 31.371 31.539 -0.168 RESID 23 (V): H 8.440 8.440 7.345 1.095 RESID 24 (T): N 114.854 114.854 116.975 -2.121 RESID 24 (T): HA 4.172 4.172 3.858 0.314 RESID 24 (T): C 176.382 176.382 176.166 0.216 RESID 24 (T): CA 68.010 68.010 67.235 0.775 RESID 24 (T): H 7.969 7.969 8.342 -0.373 RESID 25 (Y): N 121.421 121.421 122.955 -1.534 RESID 25 (Y): HA 4.010 4.010 4.121 -0.111 RESID 25 (Y): C 177.425 177.425 177.019 0.406 RESID 25 (Y): CA 62.436 62.436 61.858 0.577 RESID 25 (Y): CB 38.766 38.766 38.488 0.278 RESID 25 (Y): H 8.364 8.364 7.804 0.560 RESID 26 (C): N 116.170 116.170 117.838 -1.668 RESID 26 (C): HA 3.939 3.939 3.997 -0.058 RESID 26 (C): C 176.335 176.335 177.354 -1.019 RESID 26 (C): CA 64.243 64.243 64.960 -0.717 RESID 26 (C): CB 27.470 27.470 27.017 0.453 RESID 26 (C): H 8.323 8.323 7.935 0.388 RESID 27 (I): N 116.693 116.693 121.166 -4.473 RESID 27 (I): HA 3.796 3.796 3.503 0.293 RESID 27 (I): C 176.737 176.737 177.428 -0.691 RESID 27 (I): CA 64.107 64.107 65.609 -1.502 RESID 27 (I): CB 37.875 37.875 37.731 0.144 RESID 27 (I): H 8.259 8.259 7.862 0.397 RESID 28 (N): N 117.531 117.531 118.322 -0.791 RESID 28 (N): HA 4.429 4.429 4.234 0.195 RESID 28 (N): C 175.766 175.766 177.254 -1.488 RESID 28 (N): CA 55.852 55.852 56.289 -0.437 RESID 28 (N): CB 39.764 39.764 38.474 1.290 RESID 28 (N): H 7.853 7.853 8.072 -0.219 RESID 29 (A): N 120.505 120.505 122.447 -1.942 RESID 29 (A): HA 4.118 4.118 3.936 0.182 RESID 29 (A): C 177.638 177.638 179.147 -1.509 RESID 29 (A): CA 53.303 53.303 54.890 -1.587 RESID 29 (A): CB 18.985 18.985 18.259 0.726 RESID 29 (A): H 8.050 8.050 7.538 0.512 RESID 30 (K): N 116.476 116.476 117.858 -1.382 RESID 30 (K): HA 4.327 4.327 4.024 0.303 RESID 30 (K): C 176.192 176.192 178.227 -2.035 RESID 30 (K): CA 55.493 55.493 59.070 -3.577 RESID 30 (K): CB 31.831 31.831 32.410 -0.579 RESID 30 (K): H 7.771 7.771 7.651 0.120 RESID 31 (A): N 122.457 122.457 120.137 2.320 RESID 31 (A): HA 4.129 4.129 4.466 -0.337 RESID 31 (A): C 177.401 177.401 178.931 -1.530 RESID 31 (A): CA 53.738 53.738 54.142 -0.404 RESID 31 (A): CB 19.262 19.262 19.208 0.054 RESID 31 (A): H 7.924 7.924 7.901 0.023 RESID 32 (D): N 116.883 116.883 119.522 -2.639 RESID 32 (D): HA 4.425 4.425 4.598 -0.173 RESID 32 (D): C 176.690 176.690 177.729 -1.039 RESID 32 (D): CA 55.303 55.303 56.684 -1.381 RESID 32 (D): CB 40.220 40.220 40.528 -0.308 RESID 32 (D): H 8.401 8.401 7.822 0.579 RESID 33 (V): N 116.175 116.175 118.507 -2.332 RESID 33 (V): HA 4.082 4.082 3.832 0.250 RESID 33 (V): C 175.552 175.552 176.816 -1.264 RESID 33 (V): CA 62.761 62.761 64.796 -2.035 RESID 33 (V): CB 32.406 32.406 31.673 0.733 RESID 33 (V): H 7.665 7.665 7.659 0.006 RESID 34 (L): N 120.012 120.012 118.533 1.479 RESID 34 (L): HA 4.140 4.140 4.349 -0.209 RESID 34 (L): C 176.382 176.382 178.012 -1.630 RESID 34 (L): CA 55.664 55.664 56.513 -0.849 RESID 34 (L): CB 42.486 42.486 42.939 -0.453 RESID 34 (L): H 7.795 7.795 7.183 0.612 RESID 35 (F): N 116.572 116.572 116.601 -0.029 RESID 35 (F): HA 4.595 4.595 4.470 0.125 RESID 35 (F): C 174.960 174.960 176.500 -1.540 RESID 35 (F): CA 57.734 57.734 58.935 -1.201 RESID 35 (F): CB 39.289 39.289 37.475 1.814 RESID 35 (F): H 7.793 7.793 7.798 -0.005 RESID 36 (I): N 119.136 119.136 118.717 0.419 RESID 36 (I): HA 4.108 4.108 3.887 0.221 RESID 36 (I): C 174.975 174.975 176.991 -2.016 RESID 36 (I): CA 60.863 60.863 63.154 -2.291 RESID 36 (I): CB 39.010 39.010 37.919 1.091 RESID 36 (I): H 7.686 7.686 7.443 0.243 RESID 37 (A): N 127.555 127.555 121.302 6.253 RESID 37 (A): HA 4.513 4.513 4.483 0.030 RESID 37 (A): CA 50.437 50.437 50.211 0.226 RESID 37 (A): CB 18.317 18.317 18.487 -0.170 RESID 37 (A): H 8.169 8.169 8.027 0.142 RESID 38 (P): HA 4.385 4.385 4.439 -0.054 RESID 38 (P): C 176.643 176.643 176.312 0.331 RESID 38 (P): CA 62.998 62.998 62.405 0.593 RESID 38 (P): CB 31.849 31.849 32.654 -0.805 RESID 39 (R): N 121.037 121.037 120.933 0.104 RESID 39 (R): HA 4.277 4.277 4.128 0.149 RESID 39 (R): C 176.026 176.026 176.654 -0.628 RESID 39 (R): CA 55.808 55.808 56.568 -0.760 RESID 39 (R): CB 31.178 31.178 30.238 0.940 RESID 39 (R): H 8.311 8.311 8.421 -0.110 RESID 40 (E): N 122.834 122.834 125.271 -2.437 RESID 40 (E): HA 4.284 4.284 4.200 0.084 RESID 40 (E): CA 54.336 54.336 56.115 -1.779 RESID 40 (E): CB 29.606 29.606 29.534 0.072 RESID 40 (E): H 8.346 8.346 8.412 -0.066 RESID 41 (P): HA 4.332 4.332 4.301 0.031 RESID 41 (P): C 177.496 177.496 177.013 0.483 RESID 41 (P): CA 63.793 63.793 63.678 0.115 RESID 41 (P): CB 31.794 31.794 32.530 -0.736 RESID 42 (G): N 108.890 108.890 106.630 2.260 RESID 42 (G): C 173.808 173.808 174.467 -0.659 RESID 42 (G): CA 45.233 45.233 45.522 -0.289 RESID 42 (G): H 8.412 8.412 8.606 -0.194 RESID 43 (A): N 123.534 123.534 123.435 0.099 RESID 43 (A): HA 4.297 4.297 4.069 0.228 RESID 43 (A): C 177.567 177.567 176.898 0.669 RESID 43 (A): CA 52.486 52.486 52.428 0.058 RESID 43 (A): CB 19.425 19.425 19.248 0.177 RESID 43 (A): H 7.929 7.929 7.874 0.055 RESID 44 (V): N 118.351 118.351 120.321 -1.970 RESID 44 (V): HA 4.118 4.118 4.099 0.019 RESID 44 (V): C 175.647 175.647 176.462 -0.815 RESID 44 (V): CA 62.060 62.060 63.133 -1.073 RESID 44 (V): CB 32.901 32.901 32.688 0.214 RESID 44 (V): H 7.985 7.985 8.351 -0.366 RESID 45 (S): N 119.089 119.089 123.238 -4.149 RESID 45 (S): HA 4.394 4.394 4.580 -0.186 RESID 45 (S): C 172.840 172.840 173.575 -0.735 RESID 45 (S): CA 57.993 57.993 58.717 -0.724 RESID 45 (S): CB 64.261 64.261 63.835 0.426 RESID 45 (S): H 8.081 8.081 8.802 -0.721 N HA C CA CB H RESID 3 (K): 2.434 0.113 -1.158 -1.859 0.155 -0.045 RESID 4 (E): 1.444 0.072 -1.990 -0.739 0.098 0.250 RESID 5 (L): -0.397 0.210 -0.539 -1.498 0.060 -0.609 RESID 6 (E): 1.541 0.087 -1.820 -0.651 ----- 0.166 RESID 7 (L): -1.279 ----- ----- -0.728 ----- -0.013 RESID 8 (I): 1.741 ----- ----- 0.376 ----- 0.827 RESID 9 (T): -1.523 ----- ----- 0.678 ----- -0.589 RESID 10 (L): -1.883 -0.100 -0.721 -0.168 0.196 -0.423 RESID 11 (T): -2.098 0.145 ----- 0.924 ----- -0.064 RESID 12 (V): -0.088 -0.233 -0.597 1.269 ----- 0.115 RESID 13 (G): -2.548 ----- -1.338 0.668 ----- 0.564 RESID 14 (F): -2.378 -0.277 0.311 2.098 -0.556 0.277 RESID 15 (G): -1.161 ----- -1.546 0.494 ----- -0.204 RESID 16 (I): -1.639 -0.298 1.111 1.716 -0.348 0.959 RESID 17 (L): 0.703 -0.093 -1.174 0.389 -0.190 0.570 RESID 18 (I): -0.820 0.040 -0.352 -0.029 -0.331 0.955 RESID 19 (F): -2.059 0.028 -0.102 0.154 0.157 0.763 RESID 20 (S): -0.925 0.029 0.432 2.078 ----- 0.047 RESID 21 (L): 1.357 0.007 -0.420 0.412 0.019 0.047 RESID 22 (I): 0.670 0.034 0.713 0.323 0.099 0.323 RESID 23 (V): -1.089 -0.089 -0.392 0.398 -0.168 1.095 RESID 24 (T): -2.121 0.314 0.216 0.775 ----- -0.373 RESID 25 (Y): -1.534 -0.111 0.406 0.577 0.278 0.560 RESID 26 (C): -1.668 -0.058 -1.019 -0.717 0.453 0.388 RESID 27 (I): -4.473 0.293 -0.691 -1.502 0.144 0.397 RESID 28 (N): -0.791 0.195 -1.488 -0.437 1.290 -0.219 RESID 29 (A): -1.942 0.182 -1.509 -1.587 0.726 0.512 RESID 30 (K): -1.382 0.303 -2.035 -3.577 -0.579 0.120 RESID 31 (A): 2.320 -0.337 -1.530 -0.404 0.054 0.023 RESID 32 (D): -2.639 -0.173 -1.039 -1.381 -0.308 0.579 RESID 33 (V): -2.332 0.250 -1.264 -2.035 0.733 0.006 RESID 34 (L): 1.479 -0.209 -1.630 -0.849 -0.453 0.612 RESID 35 (F): -0.029 0.125 -1.540 -1.201 1.814 -0.005 RESID 36 (I): 0.419 0.221 -2.016 -2.291 1.091 0.243 RESID 37 (A): 6.253 0.030 ----- 0.226 -0.170 0.142 RESID 38 (P): ----- -0.054 0.331 0.593 -0.805 ----- RESID 39 (R): 0.104 0.149 -0.628 -0.760 0.940 -0.110 RESID 40 (E): -2.437 0.084 ----- -1.779 0.072 -0.066 RESID 41 (P): ----- 0.031 0.483 0.115 -0.736 ----- RESID 42 (G): 2.260 ----- -0.659 -0.289 ----- -0.194 RESID 43 (A): 0.099 0.228 0.669 0.058 0.177 0.055 RESID 44 (V): -1.970 0.019 -0.815 -1.073 0.214 -0.366 RESID 45 (S): -4.149 -0.186 -0.735 -0.724 0.426 -0.721 DATA CS_STAT_INFO N RMS: 2.065 ppm Count: 42 Average Difference: 0.597 +/- 2.001 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 44 Average Difference: -0.030 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 38 Average Difference: 0.719 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 44 Average Difference: 0.335 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 0.601 ppm Count: 33 Average Difference: -0.163 +/- 0.588 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 42 Average Difference: -0.153 +/- 0.436 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 116.021 -0.949 RESID 2 (S): HA 4.322 4.322 4.264 0.058 RESID 2 (S): C 175.102 175.102 176.436 -1.334 RESID 2 (S): CA 58.862 58.862 60.877 -2.015 RESID 2 (S): CB 63.783 63.783 62.565 1.218 RESID 2 (S): H 8.287 8.287 8.619 -0.332 RESID 3 (K): N 122.944 122.944 121.533 1.411 RESID 3 (K): HA 4.223 4.223 4.200 0.023 RESID 3 (K): C 177.259 177.259 178.987 -1.728 RESID 3 (K): CA 57.484 57.484 59.495 -2.011 RESID 3 (K): CB 32.230 32.230 32.186 0.044 RESID 3 (K): H 8.418 8.418 8.337 0.081 RESID 4 (E): N 119.651 119.651 119.705 -0.054 RESID 4 (E): HA 4.086 4.086 4.109 -0.023 RESID 4 (E): C 177.164 177.164 178.958 -1.794 RESID 4 (E): CA 58.874 58.874 59.454 -0.580 RESID 4 (E): CB 29.407 29.407 29.330 0.077 RESID 4 (E): H 8.583 8.583 8.198 0.385 RESID 5 (L): N 119.754 119.754 119.673 0.081 RESID 5 (L): HA 4.169 4.169 3.935 0.234 RESID 5 (L): C 178.517 178.517 179.183 -0.666 RESID 5 (L): CA 56.636 56.636 58.530 -1.894 RESID 5 (L): CB 41.930 41.930 41.815 0.115 RESID 5 (L): H 8.069 8.069 8.419 -0.350 RESID 6 (E): N 121.615 121.615 120.078 1.537 RESID 6 (E): HA 4.088 4.088 4.008 0.080 RESID 6 (E): C 177.306 177.306 179.190 -1.884 RESID 6 (E): CA 59.008 59.008 59.695 -0.687 RESID 6 (E): H 8.367 8.367 7.567 0.800 RESID 7 (L): N 119.398 119.398 120.923 -1.525 RESID 7 (L): CA 57.826 57.826 58.285 -0.459 RESID 7 (L): H 8.215 8.215 7.942 0.273 RESID 8 (I): N 120.843 120.843 119.418 1.425 RESID 8 (I): CA 65.302 65.302 65.421 -0.119 RESID 8 (I): H 8.518 8.518 8.498 0.020 RESID 9 (T): N 115.829 115.829 116.212 -0.383 RESID 9 (T): CA 67.586 67.586 66.968 0.618 RESID 9 (T): H 7.782 7.782 7.811 -0.029 RESID 10 (L): N 119.886 119.886 122.023 -2.137 RESID 10 (L): HA 3.954 3.954 3.910 0.044 RESID 10 (L): C 177.875 177.875 178.436 -0.561 RESID 10 (L): CA 58.484 58.484 58.431 0.053 RESID 10 (L): CB 41.962 41.962 41.884 0.078 RESID 10 (L): H 8.086 8.086 8.519 -0.433 RESID 11 (T): N 114.351 114.351 116.093 -1.742 RESID 11 (T): HA 4.220 4.220 4.064 0.156 RESID 11 (T): CA 67.939 67.939 67.450 0.489 RESID 11 (T): H 8.033 8.033 8.310 -0.278 RESID 12 (V): N 120.398 120.398 120.902 -0.504 RESID 12 (V): HA 3.568 3.568 3.655 -0.087 RESID 12 (V): C 177.733 177.733 178.165 -0.432 RESID 12 (V): CA 67.141 67.141 66.623 0.518 RESID 12 (V): H 8.263 8.263 7.924 0.339 RESID 13 (G): N 106.524 106.524 108.761 -2.237 RESID 13 (G): C 174.414 174.414 175.704 -1.290 RESID 13 (G): CA 47.836 47.836 47.118 0.718 RESID 13 (G): H 8.563 8.563 8.226 0.337 RESID 14 (F): N 120.589 120.589 123.144 -2.555 RESID 14 (F): HA 4.210 4.210 4.428 -0.218 RESID 14 (F): C 177.591 177.591 177.340 0.251 RESID 14 (F): CA 61.702 61.702 59.700 2.002 RESID 14 (F): CB 38.916 38.916 39.364 -0.448 RESID 14 (F): H 8.678 8.678 8.255 0.423 RESID 15 (G): N 106.691 106.691 107.730 -1.039 RESID 15 (G): C 174.533 174.533 176.054 -1.521 RESID 15 (G): CA 47.707 47.707 47.122 0.585 RESID 15 (G): H 8.582 8.582 8.864 -0.282 RESID 16 (I): N 120.894 120.894 123.000 -2.106 RESID 16 (I): HA 3.640 3.640 4.004 -0.364 RESID 16 (I): C 178.658 178.658 177.508 1.150 RESID 16 (I): CA 65.430 65.430 63.783 1.647 RESID 16 (I): CB 37.188 37.188 37.630 -0.442 RESID 16 (I): H 8.599 8.599 7.818 0.781 RESID 17 (L): N 123.149 123.149 121.500 1.649 RESID 17 (L): HA 3.960 3.960 3.883 0.077 RESID 17 (L): C 178.207 178.207 178.823 -0.616 RESID 17 (L): CA 58.861 58.861 58.657 0.204 RESID 17 (L): CB 41.613 41.613 41.874 -0.261 RESID 17 (L): H 8.206 8.206 7.691 0.515 RESID 18 (I): N 117.975 117.975 118.963 -0.988 RESID 18 (I): HA 3.562 3.562 3.438 0.124 RESID 18 (I): C 177.738 177.738 177.868 -0.130 RESID 18 (I): CA 64.569 64.569 65.122 -0.553 RESID 18 (I): CB 36.512 36.512 37.682 -1.170 RESID 18 (I): H 8.455 8.455 7.382 1.073 RESID 19 (F): N 119.303 119.303 120.597 -1.294 RESID 19 (F): HA 4.069 4.069 4.013 0.056 RESID 19 (F): C 177.069 177.069 177.286 -0.217 RESID 19 (F): CA 61.951 61.951 61.398 0.553 RESID 19 (F): CB 39.118 39.118 38.775 0.343 RESID 19 (F): H 8.609 8.609 7.797 0.812 RESID 20 (S): N 114.834 114.834 115.602 -0.768 RESID 20 (S): HA 4.010 4.010 3.375 0.635 RESID 20 (S): C 176.951 176.951 176.381 0.570 RESID 20 (S): CA 63.441 63.441 61.143 2.298 RESID 20 (S): H 8.571 8.571 8.138 0.433 RESID 21 (L): N 124.956 124.956 123.218 1.738 RESID 21 (L): HA 4.052 4.052 3.998 0.054 RESID 21 (L): C 178.041 178.041 178.460 -0.419 RESID 21 (L): CA 58.331 58.331 57.922 0.409 RESID 21 (L): CB 41.771 41.771 41.678 0.092 RESID 21 (L): H 8.193 8.193 8.277 -0.084 RESID 22 (I): N 119.365 119.365 118.435 0.930 RESID 22 (I): HA 3.602 3.602 3.652 -0.050 RESID 22 (I): C 178.539 178.539 178.193 0.346 RESID 22 (I): CA 65.963 65.963 64.865 1.098 RESID 22 (I): CB 37.864 37.864 36.929 0.935 RESID 22 (I): H 8.131 8.131 7.741 0.390 RESID 23 (V): N 119.397 119.397 120.864 -1.467 RESID 23 (V): HA 3.342 3.342 3.539 -0.197 RESID 23 (V): C 177.330 177.330 178.078 -0.748 RESID 23 (V): CA 67.683 67.683 67.338 0.345 RESID 23 (V): CB 31.371 31.371 31.510 -0.139 RESID 23 (V): H 8.440 8.440 7.467 0.973 RESID 24 (T): N 114.854 114.854 115.753 -0.899 RESID 24 (T): HA 4.172 4.172 4.008 0.164 RESID 24 (T): C 176.382 176.382 176.208 0.174 RESID 24 (T): CA 68.010 68.010 65.994 2.016 RESID 24 (T): H 7.969 7.969 8.221 -0.252 RESID 25 (Y): N 121.421 121.421 123.730 -2.309 RESID 25 (Y): HA 4.010 4.010 4.201 -0.191 RESID 25 (Y): C 177.425 177.425 177.110 0.315 RESID 25 (Y): CA 62.436 62.436 62.164 0.272 RESID 25 (Y): CB 38.766 38.766 38.420 0.346 RESID 25 (Y): H 8.364 8.364 8.015 0.349 RESID 26 (C): N 116.170 116.170 118.309 -2.139 RESID 26 (C): HA 3.939 3.939 3.982 -0.043 RESID 26 (C): C 176.335 176.335 177.311 -0.976 RESID 26 (C): CA 64.243 64.243 63.113 1.130 RESID 26 (C): CB 27.470 27.470 26.372 1.098 RESID 26 (C): H 8.323 8.323 8.175 0.148 RESID 27 (I): N 116.693 116.693 121.111 -4.418 RESID 27 (I): HA 3.796 3.796 3.513 0.283 RESID 27 (I): C 176.737 176.737 177.822 -1.085 RESID 27 (I): CA 64.107 64.107 65.697 -1.590 RESID 27 (I): CB 37.875 37.875 37.689 0.186 RESID 27 (I): H 8.259 8.259 8.087 0.172 RESID 28 (N): N 117.531 117.531 118.326 -0.795 RESID 28 (N): HA 4.429 4.429 4.365 0.064 RESID 28 (N): C 175.766 175.766 177.616 -1.850 RESID 28 (N): CA 55.852 55.852 56.123 -0.271 RESID 28 (N): CB 39.764 39.764 37.768 1.996 RESID 28 (N): H 7.853 7.853 7.864 -0.011 RESID 29 (A): N 120.505 120.505 122.940 -2.435 RESID 29 (A): HA 4.118 4.118 3.895 0.223 RESID 29 (A): C 177.638 177.638 179.436 -1.798 RESID 29 (A): CA 53.303 53.303 54.892 -1.589 RESID 29 (A): CB 18.985 18.985 18.164 0.821 RESID 29 (A): H 8.050 8.050 8.020 0.030 RESID 30 (K): N 116.476 116.476 117.581 -1.105 RESID 30 (K): HA 4.327 4.327 4.079 0.248 RESID 30 (K): C 176.192 176.192 178.389 -2.197 RESID 30 (K): CA 55.493 55.493 58.711 -3.218 RESID 30 (K): CB 31.831 31.831 32.371 -0.540 RESID 30 (K): H 7.771 7.771 7.675 0.096 RESID 31 (A): N 122.457 122.457 121.129 1.328 RESID 31 (A): HA 4.129 4.129 4.372 -0.243 RESID 31 (A): C 177.401 177.401 179.330 -1.929 RESID 31 (A): CA 53.738 53.738 54.518 -0.780 RESID 31 (A): CB 19.262 19.262 18.912 0.350 RESID 31 (A): H 7.924 7.924 7.684 0.240 RESID 32 (D): N 116.883 116.883 119.934 -3.051 RESID 32 (D): HA 4.425 4.425 4.615 -0.190 RESID 32 (D): C 176.690 176.690 178.169 -1.479 RESID 32 (D): CA 55.303 55.303 56.757 -1.454 RESID 32 (D): CB 40.220 40.220 40.712 -0.492 RESID 32 (D): H 8.401 8.401 8.000 0.401 RESID 33 (V): N 116.175 116.175 119.213 -3.038 RESID 33 (V): HA 4.082 4.082 3.768 0.314 RESID 33 (V): C 175.552 175.552 177.328 -1.776 RESID 33 (V): CA 62.761 62.761 65.947 -3.186 RESID 33 (V): CB 32.406 32.406 31.339 1.067 RESID 33 (V): H 7.665 7.665 7.746 -0.081 RESID 34 (L): N 120.012 120.012 118.128 1.884 RESID 34 (L): HA 4.140 4.140 4.206 -0.066 RESID 34 (L): C 176.382 176.382 177.837 -1.455 RESID 34 (L): CA 55.664 55.664 56.645 -0.981 RESID 34 (L): CB 42.486 42.486 42.450 0.036 RESID 34 (L): H 7.795 7.795 7.332 0.463 RESID 35 (F): N 116.572 116.572 116.537 0.035 RESID 35 (F): HA 4.595 4.595 4.444 0.151 RESID 35 (F): C 174.960 174.960 176.545 -1.585 RESID 35 (F): CA 57.734 57.734 59.263 -1.529 RESID 35 (F): CB 39.289 39.289 39.007 0.282 RESID 35 (F): H 7.793 7.793 7.682 0.111 RESID 36 (I): N 119.136 119.136 117.822 1.314 RESID 36 (I): HA 4.108 4.108 3.605 0.503 RESID 36 (I): C 174.975 174.975 175.707 -0.732 RESID 36 (I): CA 60.863 60.863 64.361 -3.498 RESID 36 (I): CB 39.010 39.010 36.966 2.044 RESID 36 (I): H 7.686 7.686 8.110 -0.424 RESID 37 (A): N 127.555 127.555 122.521 5.034 RESID 37 (A): HA 4.513 4.513 4.811 -0.298 RESID 37 (A): CA 50.437 50.437 50.297 0.140 RESID 37 (A): CB 18.317 18.317 19.414 -1.097 RESID 37 (A): H 8.169 8.169 8.406 -0.237 RESID 38 (P): HA 4.385 4.385 4.689 -0.304 RESID 38 (P): C 176.643 176.643 176.425 0.218 RESID 38 (P): CA 62.998 62.998 62.335 0.663 RESID 38 (P): CB 31.849 31.849 32.388 -0.539 RESID 39 (R): N 121.037 121.037 118.911 2.126 RESID 39 (R): HA 4.277 4.277 4.549 -0.272 RESID 39 (R): C 176.026 176.026 175.841 0.185 RESID 39 (R): CA 55.808 55.808 55.132 0.676 RESID 39 (R): CB 31.178 31.178 31.040 0.139 RESID 39 (R): H 8.311 8.311 8.192 0.119 RESID 40 (E): N 122.834 122.834 124.300 -1.466 RESID 40 (E): HA 4.284 4.284 4.308 -0.024 RESID 40 (E): CA 54.336 54.336 55.050 -0.714 RESID 40 (E): CB 29.606 29.606 29.776 -0.171 RESID 40 (E): H 8.346 8.346 8.603 -0.257 RESID 41 (P): HA 4.332 4.332 4.291 0.041 RESID 41 (P): C 177.496 177.496 177.012 0.484 RESID 41 (P): CA 63.793 63.793 63.628 0.165 RESID 41 (P): CB 31.794 31.794 30.774 1.020 RESID 42 (G): N 108.890 108.890 113.391 -4.501 RESID 42 (G): C 173.808 173.808 174.418 -0.610 RESID 42 (G): CA 45.233 45.233 44.895 0.338 RESID 42 (G): H 8.412 8.412 8.210 0.202 RESID 43 (A): N 123.534 123.534 122.736 0.798 RESID 43 (A): HA 4.297 4.297 4.119 0.178 RESID 43 (A): C 177.567 177.567 177.791 -0.224 RESID 43 (A): CA 52.486 52.486 52.955 -0.469 RESID 43 (A): CB 19.425 19.425 19.352 0.072 RESID 43 (A): H 7.929 7.929 7.374 0.555 RESID 44 (V): N 118.351 118.351 123.145 -4.794 RESID 44 (V): HA 4.118 4.118 4.063 0.055 RESID 44 (V): C 175.647 175.647 176.373 -0.726 RESID 44 (V): CA 62.060 62.060 62.193 -0.133 RESID 44 (V): CB 32.901 32.901 32.227 0.674 RESID 44 (V): H 7.985 7.985 8.025 -0.040 RESID 45 (S): N 119.089 119.089 121.985 -2.896 RESID 45 (S): HA 4.394 4.394 4.423 -0.029 RESID 45 (S): C 172.840 172.840 173.704 -0.864 RESID 45 (S): CA 57.993 57.993 58.885 -0.892 RESID 45 (S): CB 64.261 64.261 63.441 0.821 RESID 45 (S): H 8.081 8.081 8.448 -0.367 N HA C CA CB H RESID 3 (K): 1.411 0.023 -1.728 -2.011 0.044 0.081 RESID 4 (E): -0.054 -0.023 -1.794 -0.580 0.077 0.385 RESID 5 (L): 0.081 0.234 -0.666 -1.894 0.115 -0.350 RESID 6 (E): 1.537 0.080 -1.884 -0.687 ----- 0.800 RESID 7 (L): -1.525 ----- ----- -0.459 ----- 0.273 RESID 8 (I): 1.425 ----- ----- -0.119 ----- 0.020 RESID 9 (T): -0.383 ----- ----- 0.618 ----- -0.029 RESID 10 (L): -2.137 0.044 -0.561 0.053 0.078 -0.433 RESID 11 (T): -1.742 0.156 ----- 0.489 ----- -0.278 RESID 12 (V): -0.504 -0.087 -0.432 0.518 ----- 0.339 RESID 13 (G): -2.237 ----- -1.290 0.718 ----- 0.337 RESID 14 (F): -2.555 -0.218 0.251 2.002 -0.448 0.423 RESID 15 (G): -1.039 ----- -1.521 0.585 ----- -0.282 RESID 16 (I): -2.106 -0.364 1.150 1.647 -0.442 0.781 RESID 17 (L): 1.649 0.077 -0.616 0.204 -0.261 0.515 RESID 18 (I): -0.988 0.124 -0.130 -0.553 -1.170 1.073 RESID 19 (F): -1.294 0.056 -0.217 0.553 0.343 0.812 RESID 20 (S): -0.768 0.635 0.570 2.298 ----- 0.433 RESID 21 (L): 1.738 0.054 -0.419 0.409 0.092 -0.084 RESID 22 (I): 0.930 -0.050 0.346 1.098 0.935 0.390 RESID 23 (V): -1.467 -0.197 -0.748 0.345 -0.139 0.973 RESID 24 (T): -0.899 0.164 0.174 2.016 ----- -0.252 RESID 25 (Y): -2.309 -0.191 0.315 0.272 0.346 0.349 RESID 26 (C): -2.139 -0.043 -0.976 1.130 1.098 0.148 RESID 27 (I): -4.418 0.283 -1.085 -1.590 0.186 0.172 RESID 28 (N): -0.795 0.064 -1.850 -0.271 1.996 -0.011 RESID 29 (A): -2.435 0.223 -1.798 -1.589 0.821 0.030 RESID 30 (K): -1.105 0.248 -2.197 -3.218 -0.540 0.096 RESID 31 (A): 1.328 -0.243 -1.929 -0.780 0.350 0.240 RESID 32 (D): -3.051 -0.190 -1.479 -1.454 -0.492 0.401 RESID 33 (V): -3.038 0.314 -1.776 -3.186 1.067 -0.081 RESID 34 (L): 1.884 -0.066 -1.455 -0.981 0.036 0.463 RESID 35 (F): 0.035 0.151 -1.585 -1.529 0.282 0.111 RESID 36 (I): 1.314 0.503 -0.732 -3.498 2.044 -0.424 RESID 37 (A): 5.034 -0.298 ----- 0.140 -1.097 -0.237 RESID 38 (P): ----- -0.304 0.218 0.663 -0.539 ----- RESID 39 (R): 2.126 -0.272 0.185 0.676 0.139 0.119 RESID 40 (E): -1.466 -0.024 ----- -0.714 -0.171 -0.257 RESID 41 (P): ----- 0.041 0.484 0.165 1.020 ----- RESID 42 (G): -4.501 ----- -0.610 0.338 ----- 0.202 RESID 43 (A): 0.798 0.178 -0.224 -0.469 0.072 0.555 RESID 44 (V): -4.794 0.055 -0.726 -0.133 0.674 -0.040 RESID 45 (S): -2.896 -0.029 -0.864 -0.892 0.821 -0.367 DATA CS_STAT_INFO N RMS: 2.152 ppm Count: 42 Average Difference: 0.769 +/- 2.034 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 44 Average Difference: -0.027 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 38 Average Difference: 0.761 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 44 Average Difference: 0.266 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 0.781 ppm Count: 33 Average Difference: -0.259 +/- 0.749 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 42 Average Difference: -0.168 +/- 0.387 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 114.305 0.767 RESID 2 (S): HA 4.322 4.322 3.954 0.368 RESID 2 (S): C 175.102 175.102 175.652 -0.550 RESID 2 (S): CA 58.862 58.862 60.750 -1.888 RESID 2 (S): CB 63.783 63.783 61.230 2.553 RESID 2 (S): H 8.287 8.287 8.622 -0.335 RESID 3 (K): N 122.944 122.944 120.910 2.034 RESID 3 (K): HA 4.223 4.223 3.930 0.293 RESID 3 (K): C 177.259 177.259 178.495 -1.236 RESID 3 (K): CA 57.484 57.484 59.263 -1.779 RESID 3 (K): CB 32.230 32.230 32.070 0.160 RESID 3 (K): H 8.418 8.418 8.308 0.110 RESID 4 (E): N 119.651 119.651 119.722 -0.071 RESID 4 (E): HA 4.086 4.086 4.169 -0.083 RESID 4 (E): C 177.164 177.164 178.897 -1.733 RESID 4 (E): CA 58.874 58.874 59.094 -0.220 RESID 4 (E): CB 29.407 29.407 29.008 0.399 RESID 4 (E): H 8.583 8.583 8.660 -0.077 RESID 5 (L): N 119.754 119.754 120.427 -0.673 RESID 5 (L): HA 4.169 4.169 3.998 0.171 RESID 5 (L): C 178.517 178.517 179.313 -0.796 RESID 5 (L): CA 56.636 56.636 58.005 -1.369 RESID 5 (L): CB 41.930 41.930 41.638 0.292 RESID 5 (L): H 8.069 8.069 7.962 0.107 RESID 6 (E): N 121.615 121.615 119.961 1.654 RESID 6 (E): HA 4.088 4.088 3.964 0.124 RESID 6 (E): C 177.306 177.306 179.270 -1.964 RESID 6 (E): CA 59.008 59.008 59.774 -0.766 RESID 6 (E): H 8.367 8.367 8.425 -0.058 RESID 7 (L): N 119.398 119.398 120.708 -1.310 RESID 7 (L): CA 57.826 57.826 58.267 -0.441 RESID 7 (L): H 8.215 8.215 7.676 0.539 RESID 8 (I): N 120.843 120.843 118.788 2.055 RESID 8 (I): CA 65.302 65.302 65.657 -0.355 RESID 8 (I): H 8.518 8.518 7.999 0.519 RESID 9 (T): N 115.829 115.829 117.028 -1.199 RESID 9 (T): CA 67.586 67.586 67.025 0.561 RESID 9 (T): H 7.782 7.782 8.048 -0.266 RESID 10 (L): N 119.886 119.886 121.920 -2.034 RESID 10 (L): HA 3.954 3.954 4.065 -0.111 RESID 10 (L): C 177.875 177.875 178.909 -1.034 RESID 10 (L): CA 58.484 58.484 58.292 0.192 RESID 10 (L): CB 41.962 41.962 41.199 0.763 RESID 10 (L): H 8.086 8.086 8.067 0.019 RESID 11 (T): N 114.351 114.351 116.513 -2.162 RESID 11 (T): HA 4.220 4.220 4.033 0.187 RESID 11 (T): CA 67.939 67.939 67.604 0.335 RESID 11 (T): H 8.033 8.033 8.100 -0.067 RESID 12 (V): N 120.398 120.398 121.325 -0.927 RESID 12 (V): HA 3.568 3.568 3.620 -0.052 RESID 12 (V): C 177.733 177.733 177.978 -0.245 RESID 12 (V): CA 67.141 67.141 66.598 0.543 RESID 12 (V): H 8.263 8.263 8.321 -0.058 RESID 13 (G): N 106.524 106.524 108.331 -1.807 RESID 13 (G): C 174.414 174.414 175.758 -1.344 RESID 13 (G): CA 47.836 47.836 47.117 0.719 RESID 13 (G): H 8.563 8.563 8.128 0.435 RESID 14 (F): N 120.589 120.589 123.066 -2.477 RESID 14 (F): HA 4.210 4.210 4.369 -0.159 RESID 14 (F): C 177.591 177.591 177.299 0.292 RESID 14 (F): CA 61.702 61.702 59.859 1.843 RESID 14 (F): CB 38.916 38.916 39.256 -0.340 RESID 14 (F): H 8.678 8.678 8.519 0.159 RESID 15 (G): N 106.691 106.691 107.917 -1.226 RESID 15 (G): C 174.533 174.533 175.838 -1.305 RESID 15 (G): CA 47.707 47.707 47.112 0.595 RESID 15 (G): H 8.582 8.582 8.470 0.112 RESID 16 (I): N 120.894 120.894 122.784 -1.890 RESID 16 (I): HA 3.640 3.640 3.799 -0.159 RESID 16 (I): C 178.658 178.658 177.549 1.109 RESID 16 (I): CA 65.430 65.430 64.703 0.727 RESID 16 (I): CB 37.188 37.188 38.065 -0.877 RESID 16 (I): H 8.599 8.599 7.669 0.930 RESID 17 (L): N 123.149 123.149 120.865 2.284 RESID 17 (L): HA 3.960 3.960 4.030 -0.070 RESID 17 (L): C 178.207 178.207 179.122 -0.915 RESID 17 (L): CA 58.861 58.861 58.230 0.631 RESID 17 (L): CB 41.613 41.613 40.940 0.673 RESID 17 (L): H 8.206 8.206 7.673 0.533 RESID 18 (I): N 117.975 117.975 119.340 -1.365 RESID 18 (I): HA 3.562 3.562 3.503 0.059 RESID 18 (I): C 177.738 177.738 178.409 -0.671 RESID 18 (I): CA 64.569 64.569 64.861 -0.292 RESID 18 (I): CB 36.512 36.512 36.781 -0.269 RESID 18 (I): H 8.455 8.455 7.550 0.905 RESID 19 (F): N 119.303 119.303 120.219 -0.916 RESID 19 (F): HA 4.069 4.069 4.023 0.046 RESID 19 (F): C 177.069 177.069 177.739 -0.670 RESID 19 (F): CA 61.951 61.951 62.074 -0.123 RESID 19 (F): CB 39.118 39.118 39.182 -0.064 RESID 19 (F): H 8.609 8.609 7.940 0.669 RESID 20 (S): N 114.834 114.834 116.021 -1.187 RESID 20 (S): HA 4.010 4.010 4.182 -0.172 RESID 20 (S): C 176.951 176.951 176.521 0.430 RESID 20 (S): CA 63.441 63.441 61.690 1.751 RESID 20 (S): H 8.571 8.571 8.142 0.429 RESID 21 (L): N 124.956 124.956 123.158 1.798 RESID 21 (L): HA 4.052 4.052 3.987 0.065 RESID 21 (L): C 178.041 178.041 178.334 -0.293 RESID 21 (L): CA 58.331 58.331 58.179 0.152 RESID 21 (L): CB 41.771 41.771 42.082 -0.311 RESID 21 (L): H 8.193 8.193 8.339 -0.146 RESID 22 (I): N 119.365 119.365 118.744 0.621 RESID 22 (I): HA 3.602 3.602 3.538 0.064 RESID 22 (I): C 178.539 178.539 177.787 0.752 RESID 22 (I): CA 65.963 65.963 65.570 0.393 RESID 22 (I): CB 37.864 37.864 37.663 0.201 RESID 22 (I): H 8.131 8.131 7.465 0.666 RESID 23 (V): N 119.397 119.397 120.840 -1.443 RESID 23 (V): HA 3.342 3.342 3.482 -0.140 RESID 23 (V): C 177.330 177.330 178.122 -0.792 RESID 23 (V): CA 67.683 67.683 67.415 0.268 RESID 23 (V): CB 31.371 31.371 31.617 -0.246 RESID 23 (V): H 8.440 8.440 7.569 0.871 RESID 24 (T): N 114.854 114.854 116.429 -1.575 RESID 24 (T): HA 4.172 4.172 3.935 0.237 RESID 24 (T): C 176.382 176.382 176.485 -0.103 RESID 24 (T): CA 68.010 68.010 67.284 0.726 RESID 24 (T): H 7.969 7.969 8.245 -0.276 RESID 25 (Y): N 121.421 121.421 123.683 -2.262 RESID 25 (Y): HA 4.010 4.010 4.144 -0.134 RESID 25 (Y): C 177.425 177.425 177.331 0.094 RESID 25 (Y): CA 62.436 62.436 62.287 0.149 RESID 25 (Y): CB 38.766 38.766 38.471 0.295 RESID 25 (Y): H 8.364 8.364 7.937 0.427 RESID 26 (C): N 116.170 116.170 118.202 -2.032 RESID 26 (C): HA 3.939 3.939 4.082 -0.143 RESID 26 (C): C 176.335 176.335 177.291 -0.956 RESID 26 (C): CA 64.243 64.243 63.303 0.940 RESID 26 (C): CB 27.470 27.470 26.282 1.188 RESID 26 (C): H 8.323 8.323 8.611 -0.288 RESID 27 (I): N 116.693 116.693 121.109 -4.416 RESID 27 (I): HA 3.796 3.796 3.523 0.273 RESID 27 (I): C 176.737 176.737 177.689 -0.952 RESID 27 (I): CA 64.107 64.107 65.700 -1.593 RESID 27 (I): CB 37.875 37.875 37.685 0.190 RESID 27 (I): H 8.259 8.259 8.007 0.252 RESID 28 (N): N 117.531 117.531 118.130 -0.599 RESID 28 (N): HA 4.429 4.429 4.276 0.153 RESID 28 (N): C 175.766 175.766 177.372 -1.606 RESID 28 (N): CA 55.852 55.852 56.218 -0.366 RESID 28 (N): CB 39.764 39.764 37.856 1.908 RESID 28 (N): H 7.853 7.853 7.762 0.091 RESID 29 (A): N 120.505 120.505 122.743 -2.238 RESID 29 (A): HA 4.118 4.118 3.963 0.155 RESID 29 (A): C 177.638 177.638 179.300 -1.662 RESID 29 (A): CA 53.303 53.303 55.063 -1.760 RESID 29 (A): CB 18.985 18.985 18.234 0.751 RESID 29 (A): H 8.050 8.050 7.731 0.319 RESID 30 (K): N 116.476 116.476 117.453 -0.977 RESID 30 (K): HA 4.327 4.327 4.049 0.278 RESID 30 (K): C 176.192 176.192 177.661 -1.469 RESID 30 (K): CA 55.493 55.493 58.857 -3.364 RESID 30 (K): CB 31.831 31.831 32.345 -0.514 RESID 30 (K): H 7.771 7.771 7.908 -0.137 RESID 31 (A): N 122.457 122.457 119.328 3.129 RESID 31 (A): HA 4.129 4.129 4.542 -0.413 RESID 31 (A): C 177.401 177.401 178.503 -1.102 RESID 31 (A): CA 53.738 53.738 53.784 -0.046 RESID 31 (A): CB 19.262 19.262 19.543 -0.281 RESID 31 (A): H 7.924 7.924 7.725 0.199 RESID 32 (D): N 116.883 116.883 121.081 -4.198 RESID 32 (D): HA 4.425 4.425 4.524 -0.099 RESID 32 (D): C 176.690 176.690 178.306 -1.616 RESID 32 (D): CA 55.303 55.303 57.412 -2.109 RESID 32 (D): CB 40.220 40.220 40.449 -0.229 RESID 32 (D): H 8.401 8.401 7.408 0.993 RESID 33 (V): N 116.175 116.175 118.481 -2.306 RESID 33 (V): HA 4.082 4.082 3.756 0.326 RESID 33 (V): C 175.552 175.552 176.947 -1.395 RESID 33 (V): CA 62.761 62.761 65.787 -3.026 RESID 33 (V): CB 32.406 32.406 31.108 1.298 RESID 33 (V): H 7.665 7.665 7.740 -0.075 RESID 34 (L): N 120.012 120.012 119.146 0.866 RESID 34 (L): HA 4.140 4.140 4.306 -0.166 RESID 34 (L): C 176.382 176.382 178.127 -1.745 RESID 34 (L): CA 55.664 55.664 57.250 -1.586 RESID 34 (L): CB 42.486 42.486 42.679 -0.194 RESID 34 (L): H 7.795 7.795 7.151 0.644 RESID 35 (F): N 116.572 116.572 116.066 0.506 RESID 35 (F): HA 4.595 4.595 4.339 0.256 RESID 35 (F): C 174.960 174.960 176.368 -1.408 RESID 35 (F): CA 57.734 57.734 60.331 -2.597 RESID 35 (F): CB 39.289 39.289 39.402 -0.113 RESID 35 (F): H 7.793 7.793 7.854 -0.061 RESID 36 (I): N 119.136 119.136 119.908 -0.772 RESID 36 (I): HA 4.108 4.108 4.362 -0.254 RESID 36 (I): C 174.975 174.975 176.284 -1.309 RESID 36 (I): CA 60.863 60.863 59.609 1.254 RESID 36 (I): CB 39.010 39.010 37.887 1.123 RESID 36 (I): H 7.686 7.686 8.214 -0.528 RESID 37 (A): N 127.555 127.555 123.849 3.706 RESID 37 (A): HA 4.513 4.513 4.317 0.196 RESID 37 (A): CA 50.437 50.437 51.505 -1.068 RESID 37 (A): CB 18.317 18.317 17.600 0.717 RESID 37 (A): H 8.169 8.169 8.115 0.054 RESID 38 (P): HA 4.385 4.385 4.210 0.175 RESID 38 (P): C 176.643 176.643 176.121 0.522 RESID 38 (P): CA 62.998 62.998 63.531 -0.533 RESID 38 (P): CB 31.849 31.849 32.074 -0.225 RESID 39 (R): N 121.037 121.037 121.355 -0.318 RESID 39 (R): HA 4.277 4.277 4.576 -0.299 RESID 39 (R): C 176.026 176.026 175.878 0.148 RESID 39 (R): CA 55.808 55.808 56.117 -0.309 RESID 39 (R): CB 31.178 31.178 30.708 0.470 RESID 39 (R): H 8.311 8.311 8.291 0.020 RESID 40 (E): N 122.834 122.834 124.447 -1.613 RESID 40 (E): HA 4.284 4.284 4.501 -0.217 RESID 40 (E): CA 54.336 54.336 54.428 -0.092 RESID 40 (E): CB 29.606 29.606 30.236 -0.630 RESID 40 (E): H 8.346 8.346 8.511 -0.165 RESID 41 (P): HA 4.332 4.332 4.377 -0.045 RESID 41 (P): C 177.496 177.496 176.874 0.622 RESID 41 (P): CA 63.793 63.793 63.280 0.513 RESID 41 (P): CB 31.794 31.794 32.463 -0.669 RESID 42 (G): N 108.890 108.890 106.365 2.525 RESID 42 (G): C 173.808 173.808 174.041 -0.233 RESID 42 (G): CA 45.233 45.233 44.533 0.700 RESID 42 (G): H 8.412 8.412 7.826 0.586 RESID 43 (A): N 123.534 123.534 119.809 3.725 RESID 43 (A): HA 4.297 4.297 4.017 0.280 RESID 43 (A): C 177.567 177.567 176.837 0.730 RESID 43 (A): CA 52.486 52.486 52.523 -0.037 RESID 43 (A): CB 19.425 19.425 17.905 1.520 RESID 43 (A): H 7.929 7.929 7.932 -0.003 RESID 44 (V): N 118.351 118.351 118.905 -0.554 RESID 44 (V): HA 4.118 4.118 3.885 0.233 RESID 44 (V): C 175.647 175.647 177.266 -1.619 RESID 44 (V): CA 62.060 62.060 62.800 -0.740 RESID 44 (V): CB 32.901 32.901 31.913 0.988 RESID 44 (V): H 7.985 7.985 7.666 0.319 RESID 45 (S): N 119.089 119.089 120.121 -1.032 RESID 45 (S): HA 4.394 4.394 4.252 0.142 RESID 45 (S): C 172.840 172.840 174.202 -1.362 RESID 45 (S): CA 57.993 57.993 59.126 -1.133 RESID 45 (S): CB 64.261 64.261 63.606 0.655 RESID 45 (S): H 8.081 8.081 8.137 -0.056 N HA C CA CB H RESID 3 (K): 2.034 0.293 -1.236 -1.779 0.160 0.110 RESID 4 (E): -0.071 -0.083 -1.733 -0.220 0.399 -0.077 RESID 5 (L): -0.673 0.171 -0.796 -1.369 0.292 0.107 RESID 6 (E): 1.654 0.124 -1.964 -0.766 ----- -0.058 RESID 7 (L): -1.310 ----- ----- -0.441 ----- 0.539 RESID 8 (I): 2.055 ----- ----- -0.355 ----- 0.519 RESID 9 (T): -1.199 ----- ----- 0.561 ----- -0.266 RESID 10 (L): -2.034 -0.111 -1.034 0.192 0.763 0.019 RESID 11 (T): -2.162 0.187 ----- 0.335 ----- -0.067 RESID 12 (V): -0.927 -0.052 -0.245 0.543 ----- -0.058 RESID 13 (G): -1.807 ----- -1.344 0.719 ----- 0.435 RESID 14 (F): -2.477 -0.159 0.292 1.843 -0.340 0.159 RESID 15 (G): -1.226 ----- -1.305 0.595 ----- 0.112 RESID 16 (I): -1.890 -0.159 1.109 0.727 -0.877 0.930 RESID 17 (L): 2.284 -0.070 -0.915 0.631 0.673 0.533 RESID 18 (I): -1.365 0.059 -0.671 -0.292 -0.269 0.905 RESID 19 (F): -0.916 0.046 -0.670 -0.123 -0.064 0.669 RESID 20 (S): -1.187 -0.172 0.430 1.751 ----- 0.429 RESID 21 (L): 1.798 0.065 -0.293 0.152 -0.311 -0.146 RESID 22 (I): 0.621 0.064 0.752 0.393 0.201 0.666 RESID 23 (V): -1.443 -0.140 -0.792 0.268 -0.246 0.871 RESID 24 (T): -1.575 0.237 -0.103 0.726 ----- -0.276 RESID 25 (Y): -2.262 -0.134 0.094 0.149 0.295 0.427 RESID 26 (C): -2.032 -0.143 -0.956 0.940 1.188 -0.288 RESID 27 (I): -4.416 0.273 -0.952 -1.593 0.190 0.252 RESID 28 (N): -0.599 0.153 -1.606 -0.366 1.908 0.091 RESID 29 (A): -2.238 0.155 -1.662 -1.760 0.751 0.319 RESID 30 (K): -0.977 0.278 -1.469 -3.364 -0.514 -0.137 RESID 31 (A): 3.129 -0.413 -1.102 -0.046 -0.281 0.199 RESID 32 (D): -4.198 -0.099 -1.616 -2.109 -0.229 0.993 RESID 33 (V): -2.306 0.326 -1.395 -3.026 1.298 -0.075 RESID 34 (L): 0.866 -0.166 -1.745 -1.586 -0.194 0.644 RESID 35 (F): 0.506 0.256 -1.408 -2.597 -0.113 -0.061 RESID 36 (I): -0.772 -0.254 -1.309 1.254 1.123 -0.528 RESID 37 (A): 3.706 0.196 ----- -1.068 0.717 0.054 RESID 38 (P): ----- 0.175 0.522 -0.533 -0.225 ----- RESID 39 (R): -0.318 -0.299 0.148 -0.309 0.470 0.020 RESID 40 (E): -1.613 -0.217 ----- -0.092 -0.630 -0.165 RESID 41 (P): ----- -0.045 0.622 0.513 -0.669 ----- RESID 42 (G): 2.525 ----- -0.233 0.700 ----- 0.586 RESID 43 (A): 3.725 0.280 0.730 -0.037 1.520 -0.003 RESID 44 (V): -0.554 0.233 -1.619 -0.740 0.988 0.319 RESID 45 (S): -1.032 0.142 -1.362 -1.133 0.655 -0.056 DATA CS_STAT_INFO N RMS: 1.979 ppm Count: 42 Average Difference: 0.474 +/- 1.944 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 44 Average Difference: -0.032 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 38 Average Difference: 0.721 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 44 Average Difference: 0.332 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 33 Average Difference: -0.339 +/- 0.784 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 42 Average Difference: -0.198 +/- 0.380 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 114.943 0.129 RESID 2 (S): HA 4.322 4.322 4.138 0.184 RESID 2 (S): C 175.102 175.102 176.032 -0.930 RESID 2 (S): CA 58.862 58.862 60.124 -1.262 RESID 2 (S): CB 63.783 63.783 62.740 1.043 RESID 2 (S): H 8.287 8.287 8.585 -0.298 RESID 3 (K): N 122.944 122.944 122.184 0.760 RESID 3 (K): HA 4.223 4.223 4.035 0.188 RESID 3 (K): C 177.259 177.259 178.707 -1.448 RESID 3 (K): CA 57.484 57.484 59.341 -1.857 RESID 3 (K): CB 32.230 32.230 32.217 0.013 RESID 3 (K): H 8.418 8.418 8.320 0.098 RESID 4 (E): N 119.651 119.651 119.421 0.230 RESID 4 (E): HA 4.086 4.086 4.091 -0.005 RESID 4 (E): C 177.164 177.164 178.651 -1.487 RESID 4 (E): CA 58.874 58.874 59.141 -0.267 RESID 4 (E): CB 29.407 29.407 29.055 0.351 RESID 4 (E): H 8.583 8.583 8.024 0.559 RESID 5 (L): N 119.754 119.754 121.168 -1.414 RESID 5 (L): HA 4.169 4.169 3.978 0.191 RESID 5 (L): C 178.517 178.517 179.444 -0.927 RESID 5 (L): CA 56.636 56.636 57.930 -1.294 RESID 5 (L): CB 41.930 41.930 41.861 0.069 RESID 5 (L): H 8.069 8.069 7.757 0.312 RESID 6 (E): N 121.615 121.615 119.535 2.080 RESID 6 (E): HA 4.088 4.088 4.092 -0.004 RESID 6 (E): C 177.306 177.306 179.098 -1.792 RESID 6 (E): CA 59.008 59.008 59.298 -0.290 RESID 6 (E): H 8.367 8.367 7.885 0.482 RESID 7 (L): N 119.398 119.398 121.212 -1.814 RESID 7 (L): CA 57.826 57.826 58.202 -0.376 RESID 7 (L): H 8.215 8.215 7.944 0.271 RESID 8 (I): N 120.843 120.843 119.045 1.798 RESID 8 (I): CA 65.302 65.302 65.721 -0.419 RESID 8 (I): H 8.518 8.518 7.857 0.661 RESID 9 (T): N 115.829 115.829 116.553 -0.724 RESID 9 (T): CA 67.586 67.586 66.357 1.229 RESID 9 (T): H 7.782 7.782 7.745 0.037 RESID 10 (L): N 119.886 119.886 122.036 -2.150 RESID 10 (L): HA 3.954 3.954 4.040 -0.086 RESID 10 (L): C 177.875 177.875 178.428 -0.553 RESID 10 (L): CA 58.484 58.484 58.727 -0.243 RESID 10 (L): CB 41.962 41.962 41.922 0.041 RESID 10 (L): H 8.086 8.086 8.730 -0.644 RESID 11 (T): N 114.351 114.351 116.071 -1.720 RESID 11 (T): HA 4.220 4.220 4.056 0.164 RESID 11 (T): CA 67.939 67.939 66.995 0.944 RESID 11 (T): H 8.033 8.033 8.345 -0.312 RESID 12 (V): N 120.398 120.398 120.301 0.097 RESID 12 (V): HA 3.568 3.568 3.903 -0.335 RESID 12 (V): C 177.733 177.733 178.224 -0.491 RESID 12 (V): CA 67.141 67.141 65.411 1.730 RESID 12 (V): H 8.263 8.263 8.237 0.026 RESID 13 (G): N 106.524 106.524 109.347 -2.823 RESID 13 (G): C 174.414 174.414 175.758 -1.344 RESID 13 (G): CA 47.836 47.836 47.214 0.622 RESID 13 (G): H 8.563 8.563 8.104 0.459 RESID 14 (F): N 120.589 120.589 122.819 -2.230 RESID 14 (F): HA 4.210 4.210 4.443 -0.233 RESID 14 (F): C 177.591 177.591 177.174 0.417 RESID 14 (F): CA 61.702 61.702 60.144 1.558 RESID 14 (F): CB 38.916 38.916 39.419 -0.503 RESID 14 (F): H 8.678 8.678 8.304 0.374 RESID 15 (G): N 106.691 106.691 108.064 -1.373 RESID 15 (G): C 174.533 174.533 176.045 -1.512 RESID 15 (G): CA 47.707 47.707 47.121 0.586 RESID 15 (G): H 8.582 8.582 8.184 0.398 RESID 16 (I): N 120.894 120.894 122.812 -1.918 RESID 16 (I): HA 3.640 3.640 3.972 -0.332 RESID 16 (I): C 178.658 178.658 177.562 1.096 RESID 16 (I): CA 65.430 65.430 63.970 1.460 RESID 16 (I): CB 37.188 37.188 37.610 -0.422 RESID 16 (I): H 8.599 8.599 7.912 0.687 RESID 17 (L): N 123.149 123.149 121.601 1.548 RESID 17 (L): HA 3.960 3.960 4.012 -0.052 RESID 17 (L): C 178.207 178.207 178.724 -0.517 RESID 17 (L): CA 58.861 58.861 58.528 0.333 RESID 17 (L): CB 41.613 41.613 41.977 -0.364 RESID 17 (L): H 8.206 8.206 7.702 0.504 RESID 18 (I): N 117.975 117.975 119.205 -1.230 RESID 18 (I): HA 3.562 3.562 3.430 0.132 RESID 18 (I): C 177.738 177.738 178.115 -0.377 RESID 18 (I): CA 64.569 64.569 64.786 -0.217 RESID 18 (I): CB 36.512 36.512 36.643 -0.131 RESID 18 (I): H 8.455 8.455 7.444 1.011 RESID 19 (F): N 119.303 119.303 119.441 -0.138 RESID 19 (F): HA 4.069 4.069 4.069 0.000 RESID 19 (F): C 177.069 177.069 178.199 -1.130 RESID 19 (F): CA 61.951 61.951 62.164 -0.213 RESID 19 (F): CB 39.118 39.118 38.568 0.550 RESID 19 (F): H 8.609 8.609 7.870 0.739 RESID 20 (S): N 114.834 114.834 116.071 -1.237 RESID 20 (S): HA 4.010 4.010 4.202 -0.192 RESID 20 (S): C 176.951 176.951 176.573 0.378 RESID 20 (S): CA 63.441 63.441 61.586 1.855 RESID 20 (S): H 8.571 8.571 8.010 0.561 RESID 21 (L): N 124.956 124.956 123.548 1.408 RESID 21 (L): HA 4.052 4.052 4.003 0.049 RESID 21 (L): C 178.041 178.041 178.438 -0.397 RESID 21 (L): CA 58.331 58.331 58.270 0.061 RESID 21 (L): CB 41.771 41.771 42.068 -0.297 RESID 21 (L): H 8.193 8.193 8.412 -0.219 RESID 22 (I): N 119.365 119.365 118.774 0.591 RESID 22 (I): HA 3.602 3.602 3.665 -0.063 RESID 22 (I): C 178.539 178.539 178.020 0.519 RESID 22 (I): CA 65.963 65.963 65.504 0.458 RESID 22 (I): CB 37.864 37.864 37.777 0.087 RESID 22 (I): H 8.131 8.131 7.647 0.484 RESID 23 (V): N 119.397 119.397 120.787 -1.390 RESID 23 (V): HA 3.342 3.342 3.704 -0.362 RESID 23 (V): C 177.330 177.330 178.188 -0.858 RESID 23 (V): CA 67.683 67.683 66.739 0.944 RESID 23 (V): CB 31.371 31.371 31.294 0.077 RESID 23 (V): H 8.440 8.440 7.652 0.788 RESID 24 (T): N 114.854 114.854 116.254 -1.400 RESID 24 (T): HA 4.172 4.172 3.954 0.218 RESID 24 (T): C 176.382 176.382 176.284 0.098 RESID 24 (T): CA 68.010 68.010 67.104 0.906 RESID 24 (T): H 7.969 7.969 8.624 -0.655 RESID 25 (Y): N 121.421 121.421 123.388 -1.967 RESID 25 (Y): HA 4.010 4.010 4.159 -0.149 RESID 25 (Y): C 177.425 177.425 177.414 0.011 RESID 25 (Y): CA 62.436 62.436 62.147 0.289 RESID 25 (Y): CB 38.766 38.766 38.317 0.449 RESID 25 (Y): H 8.364 8.364 7.869 0.495 RESID 26 (C): N 116.170 116.170 117.854 -1.684 RESID 26 (C): HA 3.939 3.939 3.996 -0.057 RESID 26 (C): C 176.335 176.335 177.351 -1.016 RESID 26 (C): CA 64.243 64.243 63.536 0.707 RESID 26 (C): CB 27.470 27.470 26.489 0.981 RESID 26 (C): H 8.323 8.323 7.942 0.381 RESID 27 (I): N 116.693 116.693 121.234 -4.541 RESID 27 (I): HA 3.796 3.796 3.591 0.205 RESID 27 (I): C 176.737 176.737 177.611 -0.874 RESID 27 (I): CA 64.107 64.107 65.505 -1.398 RESID 27 (I): CB 37.875 37.875 37.851 0.024 RESID 27 (I): H 8.259 8.259 8.005 0.254 RESID 28 (N): N 117.531 117.531 118.229 -0.698 RESID 28 (N): HA 4.429 4.429 4.296 0.133 RESID 28 (N): C 175.766 175.766 175.980 -0.214 RESID 28 (N): CA 55.852 55.852 55.870 -0.018 RESID 28 (N): CB 39.764 39.764 37.885 1.879 RESID 28 (N): H 7.853 7.853 8.174 -0.321 RESID 29 (A): N 120.505 120.505 120.423 0.082 RESID 29 (A): HA 4.118 4.118 4.007 0.111 RESID 29 (A): C 177.638 177.638 179.586 -1.948 RESID 29 (A): CA 53.303 53.303 53.894 -0.591 RESID 29 (A): CB 18.985 18.985 19.247 -0.262 RESID 29 (A): H 8.050 8.050 7.328 0.722 RESID 30 (K): N 116.476 116.476 119.049 -2.573 RESID 30 (K): HA 4.327 4.327 4.041 0.286 RESID 30 (K): C 176.192 176.192 178.625 -2.433 RESID 30 (K): CA 55.493 55.493 58.405 -2.912 RESID 30 (K): CB 31.831 31.831 32.125 -0.294 RESID 30 (K): H 7.771 7.771 7.773 -0.002 RESID 31 (A): N 122.457 122.457 122.431 0.026 RESID 31 (A): HA 4.129 4.129 4.170 -0.041 RESID 31 (A): C 177.401 177.401 178.847 -1.446 RESID 31 (A): CA 53.738 53.738 54.479 -0.741 RESID 31 (A): CB 19.262 19.262 17.985 1.277 RESID 31 (A): H 7.924 7.924 7.910 0.014 RESID 32 (D): N 116.883 116.883 119.408 -2.525 RESID 32 (D): HA 4.425 4.425 4.330 0.095 RESID 32 (D): C 176.690 176.690 178.323 -1.633 RESID 32 (D): CA 55.303 55.303 57.270 -1.968 RESID 32 (D): CB 40.220 40.220 40.349 -0.129 RESID 32 (D): H 8.401 8.401 7.755 0.646 RESID 33 (V): N 116.175 116.175 119.486 -3.311 RESID 33 (V): HA 4.082 4.082 3.761 0.321 RESID 33 (V): C 175.552 175.552 177.660 -2.108 RESID 33 (V): CA 62.761 62.761 65.706 -2.945 RESID 33 (V): CB 32.406 32.406 31.861 0.545 RESID 33 (V): H 7.665 7.665 7.796 -0.131 RESID 34 (L): N 120.012 120.012 118.859 1.153 RESID 34 (L): HA 4.140 4.140 4.233 -0.093 RESID 34 (L): C 176.382 176.382 178.086 -1.704 RESID 34 (L): CA 55.664 55.664 56.552 -0.888 RESID 34 (L): CB 42.486 42.486 41.599 0.887 RESID 34 (L): H 7.795 7.795 7.853 -0.058 RESID 35 (F): N 116.572 116.572 115.378 1.194 RESID 35 (F): HA 4.595 4.595 4.374 0.221 RESID 35 (F): C 174.960 174.960 177.012 -2.052 RESID 35 (F): CA 57.734 57.734 60.133 -2.399 RESID 35 (F): CB 39.289 39.289 39.227 0.062 RESID 35 (F): H 7.793 7.793 7.926 -0.133 RESID 36 (I): N 119.136 119.136 117.908 1.228 RESID 36 (I): HA 4.108 4.108 4.073 0.035 RESID 36 (I): C 174.975 174.975 176.186 -1.211 RESID 36 (I): CA 60.863 60.863 61.908 -1.046 RESID 36 (I): CB 39.010 39.010 38.851 0.159 RESID 36 (I): H 7.686 7.686 7.533 0.153 RESID 37 (A): N 127.555 127.555 122.748 4.807 RESID 37 (A): HA 4.513 4.513 4.415 0.098 RESID 37 (A): CA 50.437 50.437 50.429 0.008 RESID 37 (A): CB 18.317 18.317 17.859 0.458 RESID 37 (A): H 8.169 8.169 7.623 0.546 RESID 38 (P): HA 4.385 4.385 4.231 0.154 RESID 38 (P): C 176.643 176.643 176.197 0.446 RESID 38 (P): CA 62.998 62.998 63.650 -0.652 RESID 38 (P): CB 31.849 31.849 31.995 -0.146 RESID 39 (R): N 121.037 121.037 121.796 -0.759 RESID 39 (R): HA 4.277 4.277 4.539 -0.262 RESID 39 (R): C 176.026 176.026 175.003 1.023 RESID 39 (R): CA 55.808 55.808 55.363 0.445 RESID 39 (R): CB 31.178 31.178 30.704 0.474 RESID 39 (R): H 8.311 8.311 8.355 -0.044 RESID 40 (E): N 122.834 122.834 124.652 -1.818 RESID 40 (E): HA 4.284 4.284 4.845 -0.561 RESID 40 (E): CA 54.336 54.336 53.859 0.477 RESID 40 (E): CB 29.606 29.606 29.164 0.442 RESID 40 (E): H 8.346 8.346 8.587 -0.241 RESID 41 (P): HA 4.332 4.332 4.500 -0.168 RESID 41 (P): C 177.496 177.496 176.542 0.954 RESID 41 (P): CA 63.793 63.793 62.893 0.900 RESID 41 (P): CB 31.794 31.794 31.923 -0.129 RESID 42 (G): N 108.890 108.890 105.751 3.139 RESID 42 (G): C 173.808 173.808 173.775 0.033 RESID 42 (G): CA 45.233 45.233 44.457 0.776 RESID 42 (G): H 8.412 8.412 8.230 0.182 RESID 43 (A): N 123.534 123.534 121.137 2.397 RESID 43 (A): HA 4.297 4.297 4.060 0.237 RESID 43 (A): C 177.567 177.567 175.528 2.039 RESID 43 (A): CA 52.486 52.486 52.373 0.113 RESID 43 (A): CB 19.425 19.425 18.865 0.560 RESID 43 (A): H 7.929 7.929 7.952 -0.023 RESID 44 (V): N 118.351 118.351 122.712 -4.361 RESID 44 (V): HA 4.118 4.118 4.237 -0.119 RESID 44 (V): C 175.647 175.647 175.885 -0.238 RESID 44 (V): CA 62.060 62.060 61.569 0.491 RESID 44 (V): CB 32.901 32.901 34.226 -1.325 RESID 44 (V): H 7.985 7.985 8.044 -0.059 RESID 45 (S): N 119.089 119.089 120.493 -1.404 RESID 45 (S): HA 4.394 4.394 4.195 0.199 RESID 45 (S): C 172.840 172.840 173.894 -1.054 RESID 45 (S): CA 57.993 57.993 59.192 -1.199 RESID 45 (S): CB 64.261 64.261 62.993 1.268 RESID 45 (S): H 8.081 8.081 8.500 -0.419 N HA C CA CB H RESID 3 (K): 0.760 0.188 -1.448 -1.857 0.013 0.098 RESID 4 (E): 0.230 -0.005 -1.487 -0.267 0.351 0.559 RESID 5 (L): -1.414 0.191 -0.927 -1.294 0.069 0.312 RESID 6 (E): 2.080 -0.004 -1.792 -0.290 ----- 0.482 RESID 7 (L): -1.814 ----- ----- -0.376 ----- 0.271 RESID 8 (I): 1.798 ----- ----- -0.419 ----- 0.661 RESID 9 (T): -0.724 ----- ----- 1.229 ----- 0.037 RESID 10 (L): -2.150 -0.086 -0.553 -0.243 0.041 -0.644 RESID 11 (T): -1.720 0.164 ----- 0.944 ----- -0.312 RESID 12 (V): 0.097 -0.335 -0.491 1.730 ----- 0.026 RESID 13 (G): -2.823 ----- -1.344 0.622 ----- 0.459 RESID 14 (F): -2.230 -0.233 0.417 1.558 -0.503 0.374 RESID 15 (G): -1.373 ----- -1.512 0.586 ----- 0.398 RESID 16 (I): -1.918 -0.332 1.096 1.460 -0.422 0.687 RESID 17 (L): 1.548 -0.052 -0.517 0.333 -0.364 0.504 RESID 18 (I): -1.230 0.132 -0.377 -0.217 -0.131 1.011 RESID 19 (F): -0.138 0.000 -1.130 -0.213 0.550 0.739 RESID 20 (S): -1.237 -0.192 0.378 1.855 ----- 0.561 RESID 21 (L): 1.408 0.049 -0.397 0.061 -0.297 -0.219 RESID 22 (I): 0.591 -0.063 0.519 0.458 0.087 0.484 RESID 23 (V): -1.390 -0.362 -0.858 0.944 0.077 0.788 RESID 24 (T): -1.400 0.218 0.098 0.906 ----- -0.655 RESID 25 (Y): -1.967 -0.149 0.011 0.289 0.449 0.495 RESID 26 (C): -1.684 -0.057 -1.016 0.707 0.981 0.381 RESID 27 (I): -4.541 0.205 -0.874 -1.398 0.024 0.254 RESID 28 (N): -0.698 0.133 -0.214 -0.018 1.879 -0.321 RESID 29 (A): 0.082 0.111 -1.948 -0.591 -0.262 0.722 RESID 30 (K): -2.573 0.286 -2.433 -2.912 -0.294 -0.002 RESID 31 (A): 0.026 -0.041 -1.446 -0.741 1.277 0.014 RESID 32 (D): -2.525 0.095 -1.633 -1.968 -0.129 0.646 RESID 33 (V): -3.311 0.321 -2.108 -2.945 0.545 -0.131 RESID 34 (L): 1.153 -0.093 -1.704 -0.888 0.887 -0.058 RESID 35 (F): 1.194 0.221 -2.052 -2.399 0.062 -0.133 RESID 36 (I): 1.228 0.035 -1.211 -1.046 0.159 0.153 RESID 37 (A): 4.807 0.098 ----- 0.008 0.458 0.546 RESID 38 (P): ----- 0.154 0.446 -0.652 -0.146 ----- RESID 39 (R): -0.759 -0.262 1.023 0.445 0.474 -0.044 RESID 40 (E): -1.818 -0.561 ----- 0.477 0.442 -0.241 RESID 41 (P): ----- -0.168 0.954 0.900 -0.129 ----- RESID 42 (G): 3.139 ----- 0.033 0.776 ----- 0.182 RESID 43 (A): 2.397 0.237 2.039 0.113 0.560 -0.023 RESID 44 (V): -4.361 -0.119 -0.238 0.491 -1.325 -0.059 RESID 45 (S): -1.404 0.199 -1.054 -1.199 1.268 -0.419 DATA CS_STAT_INFO N RMS: 2.020 ppm Count: 42 Average Difference: 0.584 +/- 1.957 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 44 Average Difference: 0.003 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 1.204 ppm Count: 38 Average Difference: 0.649 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 44 Average Difference: 0.143 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 0.655 ppm Count: 33 Average Difference: -0.233 +/- 0.622 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 42 Average Difference: -0.197 +/- 0.405 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 113.914 1.158 RESID 2 (S): HA 4.322 4.322 4.189 0.133 RESID 2 (S): C 175.102 175.102 175.000 0.102 RESID 2 (S): CA 58.862 58.862 58.951 -0.089 RESID 2 (S): CB 63.783 63.783 62.940 0.843 RESID 2 (S): H 8.287 8.287 8.189 0.098 RESID 3 (K): N 122.944 122.944 121.319 1.625 RESID 3 (K): HA 4.223 4.223 4.009 0.214 RESID 3 (K): C 177.259 177.259 178.331 -1.072 RESID 3 (K): CA 57.484 57.484 58.610 -1.126 RESID 3 (K): CB 32.230 32.230 32.359 -0.129 RESID 3 (K): H 8.418 8.418 8.429 -0.011 RESID 4 (E): N 119.651 119.651 120.049 -0.398 RESID 4 (E): HA 4.086 4.086 4.121 -0.035 RESID 4 (E): C 177.164 177.164 178.621 -1.457 RESID 4 (E): CA 58.874 58.874 59.499 -0.625 RESID 4 (E): CB 29.407 29.407 29.161 0.246 RESID 4 (E): H 8.583 8.583 8.481 0.102 RESID 5 (L): N 119.754 119.754 119.035 0.719 RESID 5 (L): HA 4.169 4.169 4.045 0.124 RESID 5 (L): C 178.517 178.517 178.854 -0.337 RESID 5 (L): CA 56.636 56.636 57.611 -0.975 RESID 5 (L): CB 41.930 41.930 41.618 0.312 RESID 5 (L): H 8.069 8.069 7.919 0.150 RESID 6 (E): N 121.615 121.615 120.283 1.332 RESID 6 (E): HA 4.088 4.088 3.936 0.152 RESID 6 (E): C 177.306 177.306 179.059 -1.753 RESID 6 (E): CA 59.008 59.008 59.779 -0.771 RESID 6 (E): H 8.367 8.367 7.943 0.424 RESID 7 (L): N 119.398 119.398 120.559 -1.161 RESID 7 (L): CA 57.826 57.826 58.252 -0.426 RESID 7 (L): H 8.215 8.215 7.932 0.283 RESID 8 (I): N 120.843 120.843 118.743 2.100 RESID 8 (I): CA 65.302 65.302 65.599 -0.297 RESID 8 (I): H 8.518 8.518 7.752 0.766 RESID 9 (T): N 115.829 115.829 117.304 -1.475 RESID 9 (T): CA 67.586 67.586 67.459 0.127 RESID 9 (T): H 7.782 7.782 8.266 -0.484 RESID 10 (L): N 119.886 119.886 121.888 -2.002 RESID 10 (L): HA 3.954 3.954 4.067 -0.113 RESID 10 (L): C 177.875 177.875 178.858 -0.983 RESID 10 (L): CA 58.484 58.484 58.277 0.207 RESID 10 (L): CB 41.962 41.962 41.706 0.256 RESID 10 (L): H 8.086 8.086 8.162 -0.076 RESID 11 (T): N 114.351 114.351 116.579 -2.228 RESID 11 (T): HA 4.220 4.220 4.032 0.188 RESID 11 (T): CA 67.939 67.939 67.660 0.279 RESID 11 (T): H 8.033 8.033 7.852 0.181 RESID 12 (V): N 120.398 120.398 121.563 -1.165 RESID 12 (V): HA 3.568 3.568 3.602 -0.034 RESID 12 (V): C 177.733 177.733 178.052 -0.319 RESID 12 (V): CA 67.141 67.141 67.096 0.045 RESID 12 (V): H 8.263 8.263 8.151 0.112 RESID 13 (G): N 106.524 106.524 107.803 -1.279 RESID 13 (G): C 174.414 174.414 175.731 -1.317 RESID 13 (G): CA 47.836 47.836 47.147 0.689 RESID 13 (G): H 8.563 8.563 8.100 0.463 RESID 14 (F): N 120.589 120.589 123.154 -2.565 RESID 14 (F): HA 4.210 4.210 4.332 -0.122 RESID 14 (F): C 177.591 177.591 177.316 0.275 RESID 14 (F): CA 61.702 61.702 60.019 1.683 RESID 14 (F): CB 38.916 38.916 39.202 -0.286 RESID 14 (F): H 8.678 8.678 8.037 0.641 RESID 15 (G): N 106.691 106.691 107.820 -1.129 RESID 15 (G): C 174.533 174.533 175.903 -1.370 RESID 15 (G): CA 47.707 47.707 47.124 0.583 RESID 15 (G): H 8.582 8.582 8.548 0.034 RESID 16 (I): N 120.894 120.894 122.842 -1.948 RESID 16 (I): HA 3.640 3.640 3.837 -0.197 RESID 16 (I): C 178.658 178.658 177.455 1.203 RESID 16 (I): CA 65.430 65.430 64.673 0.757 RESID 16 (I): CB 37.188 37.188 38.144 -0.956 RESID 16 (I): H 8.599 8.599 7.946 0.653 RESID 17 (L): N 123.149 123.149 122.019 1.130 RESID 17 (L): HA 3.960 3.960 4.140 -0.180 RESID 17 (L): C 178.207 178.207 179.054 -0.847 RESID 17 (L): CA 58.861 58.861 58.365 0.496 RESID 17 (L): CB 41.613 41.613 41.961 -0.348 RESID 17 (L): H 8.206 8.206 7.810 0.396 RESID 18 (I): N 117.975 117.975 119.406 -1.431 RESID 18 (I): HA 3.562 3.562 3.393 0.169 RESID 18 (I): C 177.738 177.738 177.918 -0.180 RESID 18 (I): CA 64.569 64.569 65.245 -0.676 RESID 18 (I): CB 36.512 36.512 37.513 -1.000 RESID 18 (I): H 8.455 8.455 7.350 1.105 RESID 19 (F): N 119.303 119.303 119.555 -0.252 RESID 19 (F): HA 4.069 4.069 4.073 -0.004 RESID 19 (F): C 177.069 177.069 177.373 -0.304 RESID 19 (F): CA 61.951 61.951 62.218 -0.267 RESID 19 (F): CB 39.118 39.118 38.926 0.192 RESID 19 (F): H 8.609 8.609 7.798 0.811 RESID 20 (S): N 114.834 114.834 115.983 -1.149 RESID 20 (S): HA 4.010 4.010 4.132 -0.122 RESID 20 (S): C 176.951 176.951 176.580 0.371 RESID 20 (S): CA 63.441 63.441 61.731 1.710 RESID 20 (S): H 8.571 8.571 8.357 0.214 RESID 21 (L): N 124.956 124.956 123.582 1.374 RESID 21 (L): HA 4.052 4.052 4.097 -0.045 RESID 21 (L): C 178.041 178.041 178.112 -0.071 RESID 21 (L): CA 58.331 58.331 57.867 0.464 RESID 21 (L): CB 41.771 41.771 41.758 0.013 RESID 21 (L): H 8.193 8.193 8.054 0.139 RESID 22 (I): N 119.365 119.365 118.831 0.534 RESID 22 (I): HA 3.602 3.602 3.650 -0.048 RESID 22 (I): C 178.539 178.539 178.089 0.450 RESID 22 (I): CA 65.963 65.963 65.520 0.443 RESID 22 (I): CB 37.864 37.864 37.636 0.228 RESID 22 (I): H 8.131 8.131 7.564 0.567 RESID 23 (V): N 119.397 119.397 121.295 -1.898 RESID 23 (V): HA 3.342 3.342 3.598 -0.256 RESID 23 (V): C 177.330 177.330 178.059 -0.729 RESID 23 (V): CA 67.683 67.683 67.508 0.175 RESID 23 (V): CB 31.371 31.371 31.793 -0.422 RESID 23 (V): H 8.440 8.440 7.733 0.707 RESID 24 (T): N 114.854 114.854 116.520 -1.666 RESID 24 (T): HA 4.172 4.172 3.964 0.208 RESID 24 (T): C 176.382 176.382 176.478 -0.096 RESID 24 (T): CA 68.010 68.010 66.920 1.090 RESID 24 (T): H 7.969 7.969 8.062 -0.093 RESID 25 (Y): N 121.421 121.421 123.626 -2.205 RESID 25 (Y): HA 4.010 4.010 4.160 -0.150 RESID 25 (Y): C 177.425 177.425 177.336 0.089 RESID 25 (Y): CA 62.436 62.436 62.015 0.421 RESID 25 (Y): CB 38.766 38.766 38.105 0.661 RESID 25 (Y): H 8.364 8.364 8.061 0.303 RESID 26 (C): N 116.170 116.170 118.042 -1.872 RESID 26 (C): HA 3.939 3.939 3.766 0.173 RESID 26 (C): C 176.335 176.335 177.067 -0.732 RESID 26 (C): CA 64.243 64.243 64.554 -0.311 RESID 26 (C): CB 27.470 27.470 27.450 0.020 RESID 26 (C): H 8.323 8.323 8.148 0.175 RESID 27 (I): N 116.693 116.693 120.949 -4.256 RESID 27 (I): HA 3.796 3.796 3.532 0.264 RESID 27 (I): C 176.737 176.737 177.672 -0.935 RESID 27 (I): CA 64.107 64.107 65.450 -1.343 RESID 27 (I): CB 37.875 37.875 37.762 0.113 RESID 27 (I): H 8.259 8.259 7.716 0.543 RESID 28 (N): N 117.531 117.531 118.256 -0.725 RESID 28 (N): HA 4.429 4.429 4.378 0.051 RESID 28 (N): C 175.766 175.766 176.958 -1.192 RESID 28 (N): CA 55.852 55.852 55.891 -0.039 RESID 28 (N): CB 39.764 39.764 37.943 1.821 RESID 28 (N): H 7.853 7.853 8.062 -0.209 RESID 29 (A): N 120.505 120.505 122.164 -1.659 RESID 29 (A): HA 4.118 4.118 4.002 0.116 RESID 29 (A): C 177.638 177.638 179.716 -2.078 RESID 29 (A): CA 53.303 53.303 54.353 -1.050 RESID 29 (A): CB 18.985 18.985 18.683 0.302 RESID 29 (A): H 8.050 8.050 7.923 0.127 RESID 30 (K): N 116.476 116.476 118.979 -2.503 RESID 30 (K): HA 4.327 4.327 3.989 0.338 RESID 30 (K): C 176.192 176.192 178.876 -2.684 RESID 30 (K): CA 55.493 55.493 58.744 -3.251 RESID 30 (K): CB 31.831 31.831 32.032 -0.201 RESID 30 (K): H 7.771 7.771 7.992 -0.221 RESID 31 (A): N 122.457 122.457 122.248 0.209 RESID 31 (A): HA 4.129 4.129 4.155 -0.026 RESID 31 (A): C 177.401 177.401 179.143 -1.742 RESID 31 (A): CA 53.738 53.738 54.698 -0.960 RESID 31 (A): CB 19.262 19.262 18.146 1.116 RESID 31 (A): H 7.924 7.924 7.740 0.184 RESID 32 (D): N 116.883 116.883 117.275 -0.392 RESID 32 (D): HA 4.425 4.425 4.589 -0.164 RESID 32 (D): C 176.690 176.690 177.310 -0.620 RESID 32 (D): CA 55.303 55.303 57.213 -1.910 RESID 32 (D): CB 40.220 40.220 40.987 -0.767 RESID 32 (D): H 8.401 8.401 7.929 0.472 RESID 33 (V): N 116.175 116.175 119.515 -3.340 RESID 33 (V): HA 4.082 4.082 4.044 0.038 RESID 33 (V): C 175.552 175.552 176.460 -0.908 RESID 33 (V): CA 62.761 62.761 63.867 -1.106 RESID 33 (V): CB 32.406 32.406 32.419 -0.014 RESID 33 (V): H 7.665 7.665 7.892 -0.227 RESID 34 (L): N 120.012 120.012 119.543 0.469 RESID 34 (L): HA 4.140 4.140 4.384 -0.244 RESID 34 (L): C 176.382 176.382 178.094 -1.712 RESID 34 (L): CA 55.664 55.664 56.642 -0.978 RESID 34 (L): CB 42.486 42.486 42.500 -0.014 RESID 34 (L): H 7.795 7.795 7.761 0.034 RESID 35 (F): N 116.572 116.572 116.762 -0.190 RESID 35 (F): HA 4.595 4.595 4.445 0.150 RESID 35 (F): C 174.960 174.960 176.926 -1.966 RESID 35 (F): CA 57.734 57.734 58.390 -0.656 RESID 35 (F): CB 39.289 39.289 38.204 1.085 RESID 35 (F): H 7.793 7.793 7.857 -0.064 RESID 36 (I): N 119.136 119.136 119.278 -0.142 RESID 36 (I): HA 4.108 4.108 3.765 0.343 RESID 36 (I): C 174.975 174.975 176.810 -1.835 RESID 36 (I): CA 60.863 60.863 63.585 -2.722 RESID 36 (I): CB 39.010 39.010 38.018 0.992 RESID 36 (I): H 7.686 7.686 7.600 0.086 RESID 37 (A): N 127.555 127.555 121.803 5.752 RESID 37 (A): HA 4.513 4.513 4.553 -0.040 RESID 37 (A): CA 50.437 50.437 50.469 -0.032 RESID 37 (A): CB 18.317 18.317 18.471 -0.154 RESID 37 (A): H 8.169 8.169 8.077 0.092 RESID 38 (P): HA 4.385 4.385 4.460 -0.075 RESID 38 (P): C 176.643 176.643 176.035 0.608 RESID 38 (P): CA 62.998 62.998 62.505 0.493 RESID 38 (P): CB 31.849 31.849 32.651 -0.802 RESID 39 (R): N 121.037 121.037 119.616 1.421 RESID 39 (R): HA 4.277 4.277 4.404 -0.127 RESID 39 (R): C 176.026 176.026 175.873 0.153 RESID 39 (R): CA 55.808 55.808 55.854 -0.046 RESID 39 (R): CB 31.178 31.178 30.972 0.206 RESID 39 (R): H 8.311 8.311 8.429 -0.118 RESID 40 (E): N 122.834 122.834 123.597 -0.763 RESID 40 (E): HA 4.284 4.284 4.770 -0.486 RESID 40 (E): CA 54.336 54.336 52.769 1.567 RESID 40 (E): CB 29.606 29.606 28.720 0.887 RESID 40 (E): H 8.346 8.346 8.377 -0.031 RESID 41 (P): HA 4.332 4.332 4.201 0.131 RESID 41 (P): C 177.496 177.496 177.086 0.410 RESID 41 (P): CA 63.793 63.793 63.774 0.019 RESID 41 (P): CB 31.794 31.794 31.786 0.008 RESID 42 (G): N 108.890 108.890 112.257 -3.367 RESID 42 (G): C 173.808 173.808 174.504 -0.696 RESID 42 (G): CA 45.233 45.233 44.985 0.248 RESID 42 (G): H 8.412 8.412 8.432 -0.020 RESID 43 (A): N 123.534 123.534 121.930 1.604 RESID 43 (A): HA 4.297 4.297 4.094 0.203 RESID 43 (A): C 177.567 177.567 176.914 0.653 RESID 43 (A): CA 52.486 52.486 52.977 -0.491 RESID 43 (A): CB 19.425 19.425 19.762 -0.338 RESID 43 (A): H 7.929 7.929 7.638 0.291 RESID 44 (V): N 118.351 118.351 122.398 -4.047 RESID 44 (V): HA 4.118 4.118 4.182 -0.064 RESID 44 (V): C 175.647 175.647 176.327 -0.680 RESID 44 (V): CA 62.060 62.060 61.099 0.961 RESID 44 (V): CB 32.901 32.901 31.916 0.985 RESID 44 (V): H 7.985 7.985 8.152 -0.167 RESID 45 (S): N 119.089 119.089 121.382 -2.293 RESID 45 (S): HA 4.394 4.394 4.315 0.079 RESID 45 (S): C 172.840 172.840 175.448 -2.608 RESID 45 (S): CA 57.993 57.993 58.219 -0.226 RESID 45 (S): CB 64.261 64.261 63.870 0.392 RESID 45 (S): H 8.081 8.081 8.430 -0.349 N HA C CA CB H RESID 3 (K): 1.625 0.214 -1.072 -1.126 -0.129 -0.011 RESID 4 (E): -0.398 -0.035 -1.457 -0.625 0.246 0.102 RESID 5 (L): 0.719 0.124 -0.337 -0.975 0.312 0.150 RESID 6 (E): 1.332 0.152 -1.753 -0.771 ----- 0.424 RESID 7 (L): -1.161 ----- ----- -0.426 ----- 0.283 RESID 8 (I): 2.100 ----- ----- -0.297 ----- 0.766 RESID 9 (T): -1.475 ----- ----- 0.127 ----- -0.484 RESID 10 (L): -2.002 -0.113 -0.983 0.207 0.256 -0.076 RESID 11 (T): -2.228 0.188 ----- 0.279 ----- 0.181 RESID 12 (V): -1.165 -0.034 -0.319 0.045 ----- 0.112 RESID 13 (G): -1.279 ----- -1.317 0.689 ----- 0.463 RESID 14 (F): -2.565 -0.122 0.275 1.683 -0.286 0.641 RESID 15 (G): -1.129 ----- -1.370 0.583 ----- 0.034 RESID 16 (I): -1.948 -0.197 1.203 0.757 -0.956 0.653 RESID 17 (L): 1.130 -0.180 -0.847 0.496 -0.348 0.396 RESID 18 (I): -1.431 0.169 -0.180 -0.676 -1.000 1.105 RESID 19 (F): -0.252 -0.004 -0.304 -0.267 0.192 0.811 RESID 20 (S): -1.149 -0.122 0.371 1.710 ----- 0.214 RESID 21 (L): 1.374 -0.045 -0.071 0.464 0.013 0.139 RESID 22 (I): 0.534 -0.048 0.450 0.443 0.228 0.567 RESID 23 (V): -1.898 -0.256 -0.729 0.175 -0.422 0.707 RESID 24 (T): -1.666 0.208 -0.096 1.090 ----- -0.093 RESID 25 (Y): -2.205 -0.150 0.089 0.421 0.661 0.303 RESID 26 (C): -1.872 0.173 -0.732 -0.311 0.020 0.175 RESID 27 (I): -4.256 0.264 -0.935 -1.343 0.113 0.543 RESID 28 (N): -0.725 0.051 -1.192 -0.039 1.821 -0.209 RESID 29 (A): -1.659 0.116 -2.078 -1.050 0.302 0.127 RESID 30 (K): -2.503 0.338 -2.684 -3.251 -0.201 -0.221 RESID 31 (A): 0.209 -0.026 -1.742 -0.960 1.116 0.184 RESID 32 (D): -0.392 -0.164 -0.620 -1.910 -0.767 0.472 RESID 33 (V): -3.340 0.038 -0.908 -1.106 -0.014 -0.227 RESID 34 (L): 0.469 -0.244 -1.712 -0.978 -0.014 0.034 RESID 35 (F): -0.190 0.150 -1.966 -0.656 1.085 -0.064 RESID 36 (I): -0.142 0.343 -1.835 -2.722 0.992 0.086 RESID 37 (A): 5.752 -0.040 ----- -0.032 -0.154 0.092 RESID 38 (P): ----- -0.075 0.608 0.493 -0.802 ----- RESID 39 (R): 1.421 -0.127 0.153 -0.046 0.206 -0.118 RESID 40 (E): -0.763 -0.486 ----- 1.567 0.887 -0.031 RESID 41 (P): ----- 0.131 0.410 0.019 0.008 ----- RESID 42 (G): -3.367 ----- -0.696 0.248 ----- -0.020 RESID 43 (A): 1.604 0.203 0.653 -0.491 -0.338 0.291 RESID 44 (V): -4.047 -0.064 -0.680 0.961 0.985 -0.167 RESID 45 (S): -2.293 0.079 -2.608 -0.226 0.392 -0.349 DATA CS_STAT_INFO N RMS: 2.013 ppm Count: 42 Average Difference: 0.716 +/- 1.904 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 44 Average Difference: -0.011 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 38 Average Difference: 0.708 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 44 Average Difference: 0.180 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 0.650 ppm Count: 33 Average Difference: -0.159 +/- 0.640 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 42 Average Difference: -0.192 +/- 0.339 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.072 115.072 115.986 -0.914 RESID 2 (S): HA 4.322 4.322 4.179 0.143 RESID 2 (S): C 175.102 175.102 176.845 -1.743 RESID 2 (S): CA 58.862 58.862 61.253 -2.391 RESID 2 (S): CB 63.783 63.783 62.938 0.846 RESID 2 (S): H 8.287 8.287 8.519 -0.232 RESID 3 (K): N 122.944 122.944 121.015 1.929 RESID 3 (K): HA 4.223 4.223 4.107 0.116 RESID 3 (K): C 177.259 177.259 178.838 -1.579 RESID 3 (K): CA 57.484 57.484 59.236 -1.752 RESID 3 (K): CB 32.230 32.230 32.326 -0.096 RESID 3 (K): H 8.418 8.418 8.388 0.030 RESID 4 (E): N 119.651 119.651 119.369 0.282 RESID 4 (E): HA 4.086 4.086 4.064 0.022 RESID 4 (E): C 177.164 177.164 178.830 -1.666 RESID 4 (E): CA 58.874 58.874 59.517 -0.643 RESID 4 (E): CB 29.407 29.407 29.407 -0.000 RESID 4 (E): H 8.583 8.583 8.203 0.380 RESID 5 (L): N 119.754 119.754 119.607 0.147 RESID 5 (L): HA 4.169 4.169 3.928 0.241 RESID 5 (L): C 178.517 178.517 179.038 -0.521 RESID 5 (L): CA 56.636 56.636 58.156 -1.520 RESID 5 (L): CB 41.930 41.930 41.919 0.011 RESID 5 (L): H 8.069 8.069 8.130 -0.061 RESID 6 (E): N 121.615 121.615 119.805 1.810 RESID 6 (E): HA 4.088 4.088 4.006 0.082 RESID 6 (E): C 177.306 177.306 179.018 -1.712 RESID 6 (E): CA 59.008 59.008 59.469 -0.462 RESID 6 (E): H 8.367 8.367 8.038 0.329 RESID 7 (L): N 119.398 119.398 120.696 -1.298 RESID 7 (L): CA 57.826 57.826 58.383 -0.557 RESID 7 (L): H 8.215 8.215 8.027 0.188 RESID 8 (I): N 120.843 120.843 119.027 1.816 RESID 8 (I): CA 65.302 65.302 65.807 -0.505 RESID 8 (I): H 8.518 8.518 8.214 0.304 RESID 9 (T): N 115.829 115.829 116.929 -1.100 RESID 9 (T): CA 67.586 67.586 67.250 0.336 RESID 9 (T): H 7.782 7.782 8.047 -0.265 RESID 10 (L): N 119.886 119.886 121.679 -1.793 RESID 10 (L): HA 3.954 3.954 3.964 -0.010 RESID 10 (L): C 177.875 177.875 178.818 -0.943 RESID 10 (L): CA 58.484 58.484 58.172 0.312 RESID 10 (L): CB 41.962 41.962 41.679 0.283 RESID 10 (L): H 8.086 8.086 7.798 0.288 RESID 11 (T): N 114.351 114.351 116.220 -1.869 RESID 11 (T): HA 4.220 4.220 4.116 0.104 RESID 11 (T): CA 67.939 67.939 66.962 0.977 RESID 11 (T): H 8.033 8.033 8.212 -0.179 RESID 12 (V): N 120.398 120.398 120.432 -0.034 RESID 12 (V): HA 3.568 3.568 3.680 -0.112 RESID 12 (V): C 177.733 177.733 178.261 -0.528 RESID 12 (V): CA 67.141 67.141 66.694 0.447 RESID 12 (V): H 8.263 8.263 8.084 0.179 RESID 13 (G): N 106.524 106.524 108.927 -2.403 RESID 13 (G): C 174.414 174.414 175.854 -1.440 RESID 13 (G): CA 47.836 47.836 47.088 0.748 RESID 13 (G): H 8.563 8.563 7.838 0.725 RESID 14 (F): N 120.589 120.589 123.119 -2.530 RESID 14 (F): HA 4.210 4.210 4.493 -0.283 RESID 14 (F): C 177.591 177.591 177.233 0.358 RESID 14 (F): CA 61.702 61.702 59.072 2.630 RESID 14 (F): CB 38.916 38.916 39.319 -0.403 RESID 14 (F): H 8.678 8.678 8.140 0.538 RESID 15 (G): N 106.691 106.691 108.035 -1.344 RESID 15 (G): C 174.533 174.533 175.987 -1.454 RESID 15 (G): CA 47.707 47.707 47.068 0.639 RESID 15 (G): H 8.582 8.582 8.834 -0.252 RESID 16 (I): N 120.894 120.894 122.661 -1.767 RESID 16 (I): HA 3.640 3.640 3.784 -0.144 RESID 16 (I): C 178.658 178.658 177.622 1.036 RESID 16 (I): CA 65.430 65.430 63.887 1.543 RESID 16 (I): CB 37.188 37.188 37.450 -0.262 RESID 16 (I): H 8.599 8.599 7.735 0.864 RESID 17 (L): N 123.149 123.149 121.427 1.722 RESID 17 (L): HA 3.960 3.960 4.006 -0.046 RESID 17 (L): C 178.207 178.207 179.066 -0.859 RESID 17 (L): CA 58.861 58.861 58.771 0.090 RESID 17 (L): CB 41.613 41.613 41.687 -0.074 RESID 17 (L): H 8.206 8.206 7.702 0.504 RESID 18 (I): N 117.975 117.975 118.877 -0.902 RESID 18 (I): HA 3.562 3.562 3.537 0.025 RESID 18 (I): C 177.738 177.738 178.328 -0.590 RESID 18 (I): CA 64.569 64.569 64.781 -0.212 RESID 18 (I): CB 36.512 36.512 36.816 -0.304 RESID 18 (I): H 8.455 8.455 7.472 0.983 RESID 19 (F): N 119.303 119.303 119.932 -0.629 RESID 19 (F): HA 4.069 4.069 4.048 0.021 RESID 19 (F): C 177.069 177.069 178.266 -1.197 RESID 19 (F): CA 61.951 61.951 62.105 -0.154 RESID 19 (F): CB 39.118 39.118 38.546 0.572 RESID 19 (F): H 8.609 8.609 7.958 0.651 RESID 20 (S): N 114.834 114.834 115.901 -1.067 RESID 20 (S): HA 4.010 4.010 4.205 -0.195 RESID 20 (S): C 176.951 176.951 176.844 0.107 RESID 20 (S): CA 63.441 63.441 62.138 1.303 RESID 20 (S): H 8.571 8.571 8.425 0.146 RESID 21 (L): N 124.956 124.956 123.532 1.424 RESID 21 (L): HA 4.052 4.052 4.031 0.021 RESID 21 (L): C 178.041 178.041 178.465 -0.424 RESID 21 (L): CA 58.331 58.331 58.299 0.032 RESID 21 (L): CB 41.771 41.771 42.029 -0.258 RESID 21 (L): H 8.193 8.193 8.337 -0.144 RESID 22 (I): N 119.365 119.365 118.779 0.586 RESID 22 (I): HA 3.602 3.602 3.570 0.032 RESID 22 (I): C 178.539 178.539 178.046 0.493 RESID 22 (I): CA 65.963 65.963 65.617 0.346 RESID 22 (I): CB 37.864 37.864 37.733 0.130 RESID 22 (I): H 8.131 8.131 7.562 0.569 RESID 23 (V): N 119.397 119.397 120.400 -1.003 RESID 23 (V): HA 3.342 3.342 3.624 -0.282 RESID 23 (V): C 177.330 177.330 178.044 -0.714 RESID 23 (V): CA 67.683 67.683 66.878 0.805 RESID 23 (V): CB 31.371 31.371 31.619 -0.248 RESID 23 (V): H 8.440 8.440 7.544 0.896 RESID 24 (T): N 114.854 114.854 117.080 -2.226 RESID 24 (T): HA 4.172 4.172 4.002 0.170 RESID 24 (T): C 176.382 176.382 176.140 0.242 RESID 24 (T): CA 68.010 68.010 66.857 1.153 RESID 24 (T): H 7.969 7.969 8.693 -0.724 RESID 25 (Y): N 121.421 121.421 122.914 -1.493 RESID 25 (Y): HA 4.010 4.010 4.259 -0.249 RESID 25 (Y): C 177.425 177.425 177.040 0.385 RESID 25 (Y): CA 62.436 62.436 61.940 0.496 RESID 25 (Y): CB 38.766 38.766 38.616 0.150 RESID 25 (Y): H 8.364 8.364 8.011 0.353 RESID 26 (C): N 116.170 116.170 118.430 -2.260 RESID 26 (C): HA 3.939 3.939 4.019 -0.080 RESID 26 (C): C 176.335 176.335 177.220 -0.885 RESID 26 (C): CA 64.243 64.243 65.146 -0.903 RESID 26 (C): CB 27.470 27.470 27.251 0.219 RESID 26 (C): H 8.323 8.323 7.951 0.372 RESID 27 (I): N 116.693 116.693 121.218 -4.525 RESID 27 (I): HA 3.796 3.796 3.516 0.280 RESID 27 (I): C 176.737 176.737 177.673 -0.936 RESID 27 (I): CA 64.107 64.107 65.748 -1.641 RESID 27 (I): CB 37.875 37.875 37.805 0.070 RESID 27 (I): H 8.259 8.259 8.038 0.221 RESID 28 (N): N 117.531 117.531 117.819 -0.288 RESID 28 (N): HA 4.429 4.429 4.304 0.125 RESID 28 (N): C 175.766 175.766 177.367 -1.601 RESID 28 (N): CA 55.852 55.852 56.146 -0.294 RESID 28 (N): CB 39.764 39.764 37.835 1.929 RESID 28 (N): H 7.853 7.853 7.745 0.108 RESID 29 (A): N 120.505 120.505 122.865 -2.360 RESID 29 (A): HA 4.118 4.118 4.105 0.013 RESID 29 (A): C 177.638 177.638 179.365 -1.727 RESID 29 (A): CA 53.303 53.303 54.838 -1.535 RESID 29 (A): CB 18.985 18.985 18.430 0.555 RESID 29 (A): H 8.050 8.050 7.648 0.402 RESID 30 (K): N 116.476 116.476 118.871 -2.395 RESID 30 (K): HA 4.327 4.327 3.997 0.330 RESID 30 (K): C 176.192 176.192 178.506 -2.314 RESID 30 (K): CA 55.493 55.493 58.764 -3.271 RESID 30 (K): CB 31.831 31.831 32.404 -0.573 RESID 30 (K): H 7.771 7.771 7.881 -0.110 RESID 31 (A): N 122.457 122.457 121.643 0.814 RESID 31 (A): HA 4.129 4.129 4.398 -0.269 RESID 31 (A): C 177.401 177.401 178.906 -1.505 RESID 31 (A): CA 53.738 53.738 54.299 -0.561 RESID 31 (A): CB 19.262 19.262 19.084 0.178 RESID 31 (A): H 7.924 7.924 7.968 -0.044 RESID 32 (D): N 116.883 116.883 120.636 -3.753 RESID 32 (D): HA 4.425 4.425 4.577 -0.152 RESID 32 (D): C 176.690 176.690 178.546 -1.856 RESID 32 (D): CA 55.303 55.303 57.419 -2.116 RESID 32 (D): CB 40.220 40.220 40.474 -0.254 RESID 32 (D): H 8.401 8.401 8.056 0.345 RESID 33 (V): N 116.175 116.175 118.921 -2.746 RESID 33 (V): HA 4.082 4.082 3.791 0.291 RESID 33 (V): C 175.552 175.552 176.727 -1.175 RESID 33 (V): CA 62.761 62.761 65.646 -2.885 RESID 33 (V): CB 32.406 32.406 31.208 1.198 RESID 33 (V): H 7.665 7.665 7.750 -0.085 RESID 34 (L): N 120.012 120.012 119.785 0.227 RESID 34 (L): HA 4.140 4.140 4.104 0.036 RESID 34 (L): C 176.382 176.382 178.813 -2.431 RESID 34 (L): CA 55.664 55.664 57.525 -1.861 RESID 34 (L): CB 42.486 42.486 41.968 0.518 RESID 34 (L): H 7.795 7.795 7.315 0.480 RESID 35 (F): N 116.572 116.572 118.492 -1.920 RESID 35 (F): HA 4.595 4.595 4.329 0.266 RESID 35 (F): C 174.960 174.960 177.182 -2.222 RESID 35 (F): CA 57.734 57.734 61.542 -3.808 RESID 35 (F): CB 39.289 39.289 39.681 -0.392 RESID 35 (F): H 7.793 7.793 7.684 0.109 RESID 36 (I): N 119.136 119.136 117.043 2.093 RESID 36 (I): HA 4.108 4.108 4.270 -0.162 RESID 36 (I): C 174.975 174.975 175.693 -0.718 RESID 36 (I): CA 60.863 60.863 59.042 1.821 RESID 36 (I): CB 39.010 39.010 35.285 3.725 RESID 36 (I): H 7.686 7.686 8.327 -0.641 RESID 37 (A): N 127.555 127.555 124.401 3.154 RESID 37 (A): HA 4.513 4.513 4.254 0.259 RESID 37 (A): CA 50.437 50.437 51.169 -0.732 RESID 37 (A): CB 18.317 18.317 18.317 0.000 RESID 37 (A): H 8.169 8.169 7.233 0.936 RESID 38 (P): HA 4.385 4.385 4.481 -0.096 RESID 38 (P): C 176.643 176.643 175.613 1.030 RESID 38 (P): CA 62.998 62.998 62.568 0.430 RESID 38 (P): CB 31.849 31.849 32.510 -0.661 RESID 39 (R): N 121.037 121.037 119.198 1.839 RESID 39 (R): HA 4.277 4.277 4.427 -0.150 RESID 39 (R): C 176.026 176.026 175.756 0.270 RESID 39 (R): CA 55.808 55.808 55.903 -0.095 RESID 39 (R): CB 31.178 31.178 30.646 0.532 RESID 39 (R): H 8.311 8.311 8.351 -0.040 RESID 40 (E): N 122.834 122.834 123.039 -0.205 RESID 40 (E): HA 4.284 4.284 4.663 -0.379 RESID 40 (E): CA 54.336 54.336 53.426 0.910 RESID 40 (E): CB 29.606 29.606 28.916 0.690 RESID 40 (E): H 8.346 8.346 8.311 0.035 RESID 41 (P): HA 4.332 4.332 4.181 0.151 RESID 41 (P): C 177.496 177.496 177.910 -0.414 RESID 41 (P): CA 63.793 63.793 63.989 -0.196 RESID 41 (P): CB 31.794 31.794 32.128 -0.334 RESID 42 (G): N 108.890 108.890 105.503 3.387 RESID 42 (G): C 173.808 173.808 173.603 0.205 RESID 42 (G): CA 45.233 45.233 44.404 0.829 RESID 42 (G): H 8.412 8.412 8.230 0.182 RESID 43 (A): N 123.534 123.534 122.912 0.622 RESID 43 (A): HA 4.297 4.297 4.080 0.217 RESID 43 (A): C 177.567 177.567 176.847 0.720 RESID 43 (A): CA 52.486 52.486 52.746 -0.260 RESID 43 (A): CB 19.425 19.425 18.715 0.709 RESID 43 (A): H 7.929 7.929 7.818 0.111 RESID 44 (V): N 118.351 118.351 120.310 -1.959 RESID 44 (V): HA 4.118 4.118 3.827 0.291 RESID 44 (V): C 175.647 175.647 174.964 0.683 RESID 44 (V): CA 62.060 62.060 62.006 0.054 RESID 44 (V): CB 32.901 32.901 31.872 1.029 RESID 44 (V): H 7.985 7.985 8.344 -0.359 RESID 45 (S): N 119.089 119.089 120.668 -1.579 RESID 45 (S): HA 4.394 4.394 4.606 -0.212 RESID 45 (S): C 172.840 172.840 174.346 -1.506 RESID 45 (S): CA 57.993 57.993 57.907 0.086 RESID 45 (S): CB 64.261 64.261 63.261 1.000 RESID 45 (S): H 8.081 8.081 8.141 -0.060 N HA C CA CB H RESID 3 (K): 1.929 0.116 -1.579 -1.752 -0.096 0.030 RESID 4 (E): 0.282 0.022 -1.666 -0.643 -0.000 0.380 RESID 5 (L): 0.147 0.241 -0.521 -1.520 0.011 -0.061 RESID 6 (E): 1.810 0.082 -1.712 -0.462 ----- 0.329 RESID 7 (L): -1.298 ----- ----- -0.557 ----- 0.188 RESID 8 (I): 1.816 ----- ----- -0.505 ----- 0.304 RESID 9 (T): -1.100 ----- ----- 0.336 ----- -0.265 RESID 10 (L): -1.793 -0.010 -0.943 0.312 0.283 0.288 RESID 11 (T): -1.869 0.104 ----- 0.977 ----- -0.179 RESID 12 (V): -0.034 -0.112 -0.528 0.447 ----- 0.179 RESID 13 (G): -2.403 ----- -1.440 0.748 ----- 0.725 RESID 14 (F): -2.530 -0.283 0.358 2.630 -0.403 0.538 RESID 15 (G): -1.344 ----- -1.454 0.639 ----- -0.252 RESID 16 (I): -1.767 -0.144 1.036 1.543 -0.262 0.864 RESID 17 (L): 1.722 -0.046 -0.859 0.090 -0.074 0.504 RESID 18 (I): -0.902 0.025 -0.590 -0.212 -0.304 0.983 RESID 19 (F): -0.629 0.021 -1.197 -0.154 0.572 0.651 RESID 20 (S): -1.067 -0.195 0.107 1.303 ----- 0.146 RESID 21 (L): 1.424 0.021 -0.424 0.032 -0.258 -0.144 RESID 22 (I): 0.586 0.032 0.493 0.346 0.130 0.569 RESID 23 (V): -1.003 -0.282 -0.714 0.805 -0.248 0.896 RESID 24 (T): -2.226 0.170 0.242 1.153 ----- -0.724 RESID 25 (Y): -1.493 -0.249 0.385 0.496 0.150 0.353 RESID 26 (C): -2.260 -0.080 -0.885 -0.903 0.219 0.372 RESID 27 (I): -4.525 0.280 -0.936 -1.641 0.070 0.221 RESID 28 (N): -0.288 0.125 -1.601 -0.294 1.929 0.108 RESID 29 (A): -2.360 0.013 -1.727 -1.535 0.555 0.402 RESID 30 (K): -2.395 0.330 -2.314 -3.271 -0.573 -0.110 RESID 31 (A): 0.814 -0.269 -1.505 -0.561 0.178 -0.044 RESID 32 (D): -3.753 -0.152 -1.856 -2.116 -0.254 0.345 RESID 33 (V): -2.746 0.291 -1.175 -2.885 1.198 -0.085 RESID 34 (L): 0.227 0.036 -2.431 -1.861 0.518 0.480 RESID 35 (F): -1.920 0.266 -2.222 -3.808 -0.392 0.109 RESID 36 (I): 2.093 -0.162 -0.718 1.821 3.725 -0.641 RESID 37 (A): 3.154 0.259 ----- -0.732 0.000 0.936 RESID 38 (P): ----- -0.096 1.030 0.430 -0.661 ----- RESID 39 (R): 1.839 -0.150 0.270 -0.095 0.532 -0.040 RESID 40 (E): -0.205 -0.379 ----- 0.910 0.690 0.035 RESID 41 (P): ----- 0.151 -0.414 -0.196 -0.334 ----- RESID 42 (G): 3.387 ----- 0.205 0.829 ----- 0.182 RESID 43 (A): 0.622 0.217 0.720 -0.260 0.709 0.111 RESID 44 (V): -1.959 0.291 0.683 0.054 1.029 -0.359 RESID 45 (S): -1.579 -0.212 -1.506 0.086 1.000 -0.060 DATA CS_STAT_INFO N RMS: 1.907 ppm Count: 42 Average Difference: 0.584 +/- 1.838 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 44 Average Difference: -0.008 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 38 Average Difference: 0.767 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 44 Average Difference: 0.281 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 33 Average Difference: -0.318 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 42 Average Difference: -0.191 +/- 0.396 ppm